4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid

C15H20N2O3 — CID 79394418

IUPAC4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid
SMILESO=C(CCCNCc1ccc(C(=O)O)cc1)NC1CC1
InChIInChI=1S/C15H20N2O3/c18-14(17-13-7-8-13)2-1-9-16-10-11-3-5-12(6-4-11)15(19)20/h3-6,13,16H,1-2,7-10H2,(H,17,18)(H,19,20)
InChIKeyJGCWSIDSNCRMGG-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.53
Rot. Bonds8

About 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid

4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid (PubChem CID 79394418) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid
PubChem CID79394418
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid
SMILESO=C(CCCNCc1ccc(C(=O)O)cc1)NC1CC1
InChIInChI=1S/C15H20N2O3/c18-14(17-13-7-8-13)2-1-9-16-10-11-3-5-12(6-4-11)15(19)20/h3-6,13,16H,1-2,7-10H2,(H,17,18)(H,19,20)
InChIKeyJGCWSIDSNCRMGG-UHFFFAOYSA-N
XLogP1.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[(4-ethylphenyl)methylamino]butanamide
CID 78922158
N-cyclopropyl-4-[[4-(dimethylamino)phenyl]methylamino]butanamide
CID 78922185
N-cyclopropyl-4-[(3-fluoro-4-hydroxyphenyl)methylamino]butanamide
CID 107685855
N-cyclopropyl-3-[(4-methylphenyl)methylamino]propanamide
CID 55090993
N-cyclopropyl-3-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanamide
CID 79401252
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[(1-tert-butylpyrazol-4-yl)methylamino]-N-cyclopropylbutanamide
CID 112729982
4-[(4-cyclopropylphenyl)methylamino]butanoic acid
CID 79979436
N-cyclopropyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 62316575
N-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butanamide
CID 112731367
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
N-cyclopentyl-3-[(4-fluorophenyl)methylamino]propanamide
CID 109013440

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid (CID 79394418) is 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid is O=C(CCCNCc1ccc(C(=O)O)cc1)NC1CC1.
What is the InChIKey of 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid?
The InChIKey is JGCWSIDSNCRMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(17-13-7-8-13)2-1-9-16-10-11-3-5-12(6-4-11)15(19)20/h3-6,13,16H,1-2,7-10H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid?
4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid is sourced from PubChem (CID 79394418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).