2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid

C27H30N4O4 — CID 69417596

IUPAC2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid
SMILESCN(C)NC(=O)CCC(=O)N(C)Cc1cccc(-c2ccc(Nc3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C27H30N4O4/c1-30(2)29-25(32)15-16-26(33)31(3)18-19-7-6-8-21(17-19)20-11-13-22(14-12-20)28-24-10-5-4-9-23(24)27(34)35/h4-14,17,28H,15-16,18H2,1-3H3,(H,29,32)(H,34,35)
InChIKeyPEPUYVWQCQKOSP-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.13
Rot. Bonds10

About 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid

2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid (PubChem CID 69417596) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid
PubChem CID69417596
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid
SMILESCN(C)NC(=O)CCC(=O)N(C)Cc1cccc(-c2ccc(Nc3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C27H30N4O4/c1-30(2)29-25(32)15-16-26(33)31(3)18-19-7-6-8-21(17-19)20-11-13-22(14-12-20)28-24-10-5-4-9-23(24)27(34)35/h4-14,17,28H,15-16,18H2,1-3H3,(H,29,32)(H,34,35)
InChIKeyPEPUYVWQCQKOSP-UHFFFAOYSA-N
XLogP4.13
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid (CID 69417596) is 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid is CN(C)NC(=O)CCC(=O)N(C)Cc1cccc(-c2ccc(Nc3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid?
The InChIKey is PEPUYVWQCQKOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-30(2)29-25(32)15-16-26(33)31(3)18-19-7-6-8-21(17-19)20-11-13-22(14-12-20)28-24-10-5-4-9-23(24)27(34)35/h4-14,17,28H,15-16,18H2,1-3H3,(H,29,32)(H,34,35).
What are the key properties of 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid?
2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid is sourced from PubChem (CID 69417596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).