2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride

C82H120Cl7N19O5 — CID 158279230

IUPAC2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride
SMILESCCN(CC)CC.CCN(CC)CCCC(C)N.CCN(CC)CCCC(C)Nc1nc(N)nc2c(C)cccc12.CCN(CC)CCCCNc1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2c(C)cccc12.Cc1cccc(C(=O)O)c1N.Cc1cccc2c(=O)[nH]c(N)nc12.Cl.O=C(Cl)c1ccc(Cl)c(Cl)c1.[H]/N=C(/N)Cl
InChIInChI=1S/C24H29Cl2N5O.C18H29N5.C9H9N3O.C9H22N2.C8H9NO2.C7H3Cl3O.C6H15N.CH3ClN2.ClH/c1-4-31(5-2)14-7-6-13-27-22-18-10-8-9-16(3)21(18)28-24(29-22)30-23(32)17-11-12-19(25)20(26)15-17;1-5-23(6-2)12-8-10-14(4)20-17-15-11-7-9-13(3)16(15)21-18(19)22-17;1-5-3-2-4-6-7(5)11-9(10)12-8(6)13;1-4-11(5-2)8-6-7-9(3)10;1-5-3-2-4-6(7(5)9)8(10)11;8-5-2-1-4(7(10)11)3-6(5)9;1-4-7(5-2)6-3;2-1(3)4;/h8-12,15H,4-7,13-14H2,1-3H3,(H2,27,28,29,30,32);7,9,11,14H,5-6,8,10,12H2,1-4H3,(H3,19,20,21,22);2-4H,1H3,(H3,10,11,12,13);9H,4-8,10H2,1-3H3;2-4H,9H2,1H3,(H,10,11);1-3H;4-6H2,1-3H3;(H3,3,4);1H
InChIKeyWLGSFKNDTUDTIE-UHFFFAOYSA-N
MW1700.16 g/mol
LogP18.28
Rot. Bonds29

About 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride

2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride (PubChem CID 158279230) has the molecular formula C82H120Cl7N19O5 and a molecular weight of 1700.16 g/mol. Its IUPAC name is 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride
PubChem CID158279230
Molecular FormulaC82H120Cl7N19O5
Molecular Weight1700.16 g/mol
Exact Mass1695.75
IUPAC Name2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride
SMILESCCN(CC)CC.CCN(CC)CCCC(C)N.CCN(CC)CCCC(C)Nc1nc(N)nc2c(C)cccc12.CCN(CC)CCCCNc1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2c(C)cccc12.Cc1cccc(C(=O)O)c1N.Cc1cccc2c(=O)[nH]c(N)nc12.Cl.O=C(Cl)c1ccc(Cl)c(Cl)c1.[H]/N=C(/N)Cl
InChIInChI=1S/C24H29Cl2N5O.C18H29N5.C9H9N3O.C9H22N2.C8H9NO2.C7H3Cl3O.C6H15N.CH3ClN2.ClH/c1-4-31(5-2)14-7-6-13-27-22-18-10-8-9-16(3)21(18)28-24(29-22)30-23(32)17-11-12-19(25)20(26)15-17;1-5-23(6-2)12-8-10-14(4)20-17-15-11-7-9-13(3)16(15)21-18(19)22-17;1-5-3-2-4-6-7(5)11-9(10)12-8(6)13;1-4-11(5-2)8-6-7-9(3)10;1-5-3-2-4-6(7(5)9)8(10)11;8-5-2-1-4(7(10)11)3-6(5)9;1-4-7(5-2)6-3;2-1(3)4;/h8-12,15H,4-7,13-14H2,1-3H3,(H2,27,28,29,30,32);7,9,11,14H,5-6,8,10,12H2,1-4H3,(H3,19,20,21,22);2-4H,1H3,(H3,10,11,12,13);9H,4-8,10H2,1-3H3;2-4H,9H2,1H3,(H,10,11);1-3H;4-6H2,1-3H3;(H3,3,4);1H
InChIKeyWLGSFKNDTUDTIE-UHFFFAOYSA-N
XLogP18.28
TPSA371.75 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001700.16
LogP ≤ 518.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride?
The IUPAC name of 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride (CID 158279230) is 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride.
What is the SMILES notation for 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride?
The canonical SMILES for 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride is CCN(CC)CC.CCN(CC)CCCC(C)N.CCN(CC)CCCC(C)Nc1nc(N)nc2c(C)cccc12.CCN(CC)CCCCNc1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2c(C)cccc12.Cc1cccc(C(=O)O)c1N.Cc1cccc2c(=O)[nH]c(N)nc12.Cl.O=C(Cl)c1ccc(Cl)c(Cl)c1.[H]/N=C(/N)Cl.
What is the InChIKey of 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride?
The InChIKey is WLGSFKNDTUDTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O.C18H29N5.C9H9N3O.C9H22N2.C8H9NO2.C7H3Cl3O.C6H15N.CH3ClN2.ClH/c1-4-31(5-2)14-7-6-13-27-22-18-10-8-9-16(3)21(18)28-24(29-22)30-23(32)17-11-12-19(25)20(26)15-17;1-5-23(6-2)12-8-10-14(4)20-17-15-11-7-9-13(3)16(15)21-18(19)22-17;1-5-3-2-4-6-7(5)11-9(10)12-8(6)13;1-4-11(5-2)8-6-7-9(3)10;1-5-3-2-4-6(7(5)9)8(10)11;8-5-2-1-4(7(10)11)3-6(5)9;1-4-7(5-2)6-3;2-1(3)4;/h8-12,15H,4-7,13-14H2,1-3H3,(H2,27,28,29,30,32);7,9,11,14H,5-6,8,10,12H2,1-4H3,(H3,19,20,21,22);2-4H,1H3,(H3,10,11,12,13);9H,4-8,10H2,1-3H3;2-4H,9H2,1H3,(H,10,11);1-3H;4-6H2,1-3H3;(H3,3,4);1H.
What are the key properties of 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride?
2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride has a molecular weight of 1700.16 g/mol, XLogP of 18.28, 29 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbenzoic acid;2-amino-8-methyl-3H-quinazolin-4-one;carbamimidoyl chloride;3,4-dichlorobenzoyl chloride;3,4-dichloro-N-[4-[4-(diethylamino)butylamino]-8-methylquinazolin-2-yl]benzamide;4-N-[5-(diethylamino)pentan-2-yl]-8-methylquinazoline-2,4-diamine;N,N-diethylethanamine;1-N,1-N-diethylpentane-1,4-diamine;hydrochloride is sourced from PubChem (CID 158279230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).