bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate

C75H85FN10O21 — CID 164952425

IUPACbis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate
SMILESCC(=O)Nc1ccc(C(=O)O)cc1C.CC(=O)Nc1ccc(C(=O)O)cc1C.CC(C(=O)O)C1CCC(c2ccnc3ccc(F)cc23)CC1.COC(=O)c1cc(C)c(N)c(N)c1.COC(=O)c1cc(C)c(N)c([N+](=O)[O-])c1.COC(=O)c1cc(C)c(NC(C)=O)c([N+](=O)[O-])c1.Cc1cc(C(=O)O)ccc1N
InChIInChI=1S/C18H20FNO2.C11H12N2O5.2C10H11NO3.C9H10N2O4.C9H12N2O2.C8H9NO2/c1-11(18(21)22)12-2-4-13(5-3-12)15-8-9-20-17-7-6-14(19)10-16(15)17;1-6-4-8(11(15)18-3)5-9(13(16)17)10(6)12-7(2)14;2*1-6-5-8(10(13)14)3-4-9(6)11-7(2)12;1-5-3-6(9(12)15-2)4-7(8(5)10)11(13)14;1-5-3-6(9(12)13-2)4-7(10)8(5)11;1-5-4-6(8(10)11)2-3-7(5)9/h6-13H,2-5H2,1H3,(H,21,22);4-5H,1-3H3,(H,12,14);2*3-5H,1-2H3,(H,11,12)(H,13,14);3-4H,10H2,1-2H3;3-4H,10-11H2,1-2H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyASJFEVCACDLIQF-UHFFFAOYSA-N
MW1481.55 g/mol
LogP12.81
Rot. Bonds14

About bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate

bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate (PubChem CID 164952425) has the molecular formula C75H85FN10O21 and a molecular weight of 1481.55 g/mol. Its IUPAC name is bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate.

Molecular Properties

Compound Namebis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate
PubChem CID164952425
Molecular FormulaC75H85FN10O21
Molecular Weight1481.55 g/mol
Exact Mass1480.59
IUPAC Namebis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate
SMILESCC(=O)Nc1ccc(C(=O)O)cc1C.CC(=O)Nc1ccc(C(=O)O)cc1C.CC(C(=O)O)C1CCC(c2ccnc3ccc(F)cc23)CC1.COC(=O)c1cc(C)c(N)c(N)c1.COC(=O)c1cc(C)c(N)c([N+](=O)[O-])c1.COC(=O)c1cc(C)c(NC(C)=O)c([N+](=O)[O-])c1.Cc1cc(C(=O)O)ccc1N
InChIInChI=1S/C18H20FNO2.C11H12N2O5.2C10H11NO3.C9H10N2O4.C9H12N2O2.C8H9NO2/c1-11(18(21)22)12-2-4-13(5-3-12)15-8-9-20-17-7-6-14(19)10-16(15)17;1-6-4-8(11(15)18-3)5-9(13(16)17)10(6)12-7(2)14;2*1-6-5-8(10(13)14)3-4-9(6)11-7(2)12;1-5-3-6(9(12)15-2)4-7(8(5)10)11(13)14;1-5-3-6(9(12)13-2)4-7(10)8(5)11;1-5-4-6(8(10)11)2-3-7(5)9/h6-13H,2-5H2,1H3,(H,21,22);4-5H,1-3H3,(H,12,14);2*3-5H,1-2H3,(H,11,12)(H,13,14);3-4H,10H2,1-2H3;3-4H,10-11H2,1-2H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyASJFEVCACDLIQF-UHFFFAOYSA-N
XLogP12.81
TPSA518.65 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001481.55
LogP ≤ 512.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate?
The IUPAC name of bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate (CID 164952425) is bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate.
What is the SMILES notation for bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate?
The canonical SMILES for bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate is CC(=O)Nc1ccc(C(=O)O)cc1C.CC(=O)Nc1ccc(C(=O)O)cc1C.CC(C(=O)O)C1CCC(c2ccnc3ccc(F)cc23)CC1.COC(=O)c1cc(C)c(N)c(N)c1.COC(=O)c1cc(C)c(N)c([N+](=O)[O-])c1.COC(=O)c1cc(C)c(NC(C)=O)c([N+](=O)[O-])c1.Cc1cc(C(=O)O)ccc1N.
What is the InChIKey of bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate?
The InChIKey is ASJFEVCACDLIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2.C11H12N2O5.2C10H11NO3.C9H10N2O4.C9H12N2O2.C8H9NO2/c1-11(18(21)22)12-2-4-13(5-3-12)15-8-9-20-17-7-6-14(19)10-16(15)17;1-6-4-8(11(15)18-3)5-9(13(16)17)10(6)12-7(2)14;2*1-6-5-8(10(13)14)3-4-9(6)11-7(2)12;1-5-3-6(9(12)15-2)4-7(8(5)10)11(13)14;1-5-3-6(9(12)13-2)4-7(10)8(5)11;1-5-4-6(8(10)11)2-3-7(5)9/h6-13H,2-5H2,1H3,(H,21,22);4-5H,1-3H3,(H,12,14);2*3-5H,1-2H3,(H,11,12)(H,13,14);3-4H,10H2,1-2H3;3-4H,10-11H2,1-2H3;2-4H,9H2,1H3,(H,10,11).
What are the key properties of bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate?
bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate has a molecular weight of 1481.55 g/mol, XLogP of 12.81, 14 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-acetamido-3-methylbenzoic acid);4-amino-3-methylbenzoic acid;2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4-acetamido-3-methyl-5-nitrobenzoate;methyl 4-amino-3-methyl-5-nitrobenzoate;methyl 3,4-diamino-5-methylbenzoate is sourced from PubChem (CID 164952425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).