2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid

C24H24N2O3 — CID 50807406

IUPAC2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid
SMILESCCN(Cc1ccccc1)c1ccc(NC(=O)c2cccc(C)c2)cc1C(=O)O
InChIInChI=1S/C24H24N2O3/c1-3-26(16-18-9-5-4-6-10-18)22-13-12-20(15-21(22)24(28)29)25-23(27)19-11-7-8-17(2)14-19/h4-15H,3,16H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyIUNAUJFIRDNDEI-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.97
Rot. Bonds7

About 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid

2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid (PubChem CID 50807406) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid
PubChem CID50807406
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid
SMILESCCN(Cc1ccccc1)c1ccc(NC(=O)c2cccc(C)c2)cc1C(=O)O
InChIInChI=1S/C24H24N2O3/c1-3-26(16-18-9-5-4-6-10-18)22-13-12-20(15-21(22)24(28)29)25-23(27)19-11-7-8-17(2)14-19/h4-15H,3,16H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyIUNAUJFIRDNDEI-UHFFFAOYSA-N
XLogP4.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)phenyl]-3-methylbenzamide
CID 835431
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060484
2-[ethyl(pyridin-4-ylmethyl)amino]-5-methylbenzoic acid
CID 62515879
2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766428
3-methyl-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 5343922
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
3-N-benzyl-3-N-methyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109054531
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321
4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
CID 53052954
5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060792
2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50766736
2-(dipropylamino)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807457

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid (CID 50807406) is 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid is CCN(Cc1ccccc1)c1ccc(NC(=O)c2cccc(C)c2)cc1C(=O)O.
What is the InChIKey of 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid?
The InChIKey is IUNAUJFIRDNDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-3-26(16-18-9-5-4-6-10-18)22-13-12-20(15-21(22)24(28)29)25-23(27)19-11-7-8-17(2)14-19/h4-15H,3,16H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid?
2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid has a molecular weight of 388.47 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 50807406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).