4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide

C23H21Cl3N4O — CID 88964448

IUPAC4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide
SMILES[H]/N=C/c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2Cl)c1N
InChIInChI=1S/C23H21Cl3N4O/c24-19-4-2-1-3-17(19)18-11-15(9-14(12-28)22(18)29)30-23(31)16(7-8-27)13-5-6-20(25)21(26)10-13/h1-6,9-12,16,28H,7-8,27,29H2,(H,30,31)/b28-12+
InChIKeyDZOOTKRESCUXKU-KVSWJAHQSA-N
MW475.81 g/mol
LogP5.96
Rot. Bonds7

About 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide

4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide (PubChem CID 88964448) has the molecular formula C23H21Cl3N4O and a molecular weight of 475.81 g/mol. Its IUPAC name is 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide.

Molecular Properties

Compound Name4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide
PubChem CID88964448
Molecular FormulaC23H21Cl3N4O
Molecular Weight475.81 g/mol
Exact Mass474.08
IUPAC Name4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide
SMILES[H]/N=C/c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2Cl)c1N
InChIInChI=1S/C23H21Cl3N4O/c24-19-4-2-1-3-17(19)18-11-15(9-14(12-28)22(18)29)30-23(31)16(7-8-27)13-5-6-20(25)21(26)10-13/h1-6,9-12,16,28H,7-8,27,29H2,(H,30,31)/b28-12+
InChIKeyDZOOTKRESCUXKU-KVSWJAHQSA-N
XLogP5.96
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.81
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270772
N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide
CID 171926033
N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide
CID 173474805
4-amino-N-[4-amino-3-[amino-(3-chloroanilino)methyl]phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270984
5-amino-3-(3,4-dichlorophenyl)pentan-2-one
CID 142270867
4-amino-2-(3,4-dichlorophenyl)-N-[3-(phenylcarbamoylamino)-1H-indazol-5-yl]butanamide
CID 10239139
(4R)-6-amino-4-(3,4-dichlorophenyl)-2-methylhexan-3-one
CID 155260604
4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide
CID 23570856
4-amino-N-[3-(4-bromoanilino)-1H-indazol-5-yl]-2-(3,4-dichlorophenyl)butanamide
CID 10152751
4-amino-2-(3,4-dichlorophenyl)-N-[3-[3-(trifluoromethyl)anilino]-1H-indazol-5-yl]butanamide
CID 23570859
(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium
CID 142270706
3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide
CID 88964807

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide?
The IUPAC name of 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide (CID 88964448) is 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide.
What is the SMILES notation for 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide?
The canonical SMILES for 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide is [H]/N=C/c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2Cl)c1N.
What is the InChIKey of 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide?
The InChIKey is DZOOTKRESCUXKU-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H21Cl3N4O/c24-19-4-2-1-3-17(19)18-11-15(9-14(12-28)22(18)29)30-23(31)16(7-8-27)13-5-6-20(25)21(26)10-13/h1-6,9-12,16,28H,7-8,27,29H2,(H,30,31)/b28-12+.
What are the key properties of 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide?
4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide has a molecular weight of 475.81 g/mol, XLogP of 5.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide is sourced from PubChem (CID 88964448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).