4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid

C20H25N3O4 — CID 122022550

IUPAC4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCOc1ccc(CN(CCc2ccccn2)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C20H25N3O4/c1-27-18-9-7-16(8-10-18)15-23(14-11-17-5-2-3-12-21-17)20(26)22-13-4-6-19(24)25/h2-3,5,7-10,12H,4,6,11,13-15H2,1H3,(H,22,26)(H,24,25)
InChIKeyPNHXESRBCXKWDG-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.71
Rot. Bonds10

About 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid

4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid (PubChem CID 122022550) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
PubChem CID122022550
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCOc1ccc(CN(CCc2ccccn2)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C20H25N3O4/c1-27-18-9-7-16(8-10-18)15-23(14-11-17-5-2-3-12-21-17)20(26)22-13-4-6-19(24)25/h2-3,5,7-10,12H,4,6,11,13-15H2,1H3,(H,22,26)(H,24,25)
InChIKeyPNHXESRBCXKWDG-UHFFFAOYSA-N
XLogP2.71
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
3-[[propyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanoic acid
CID 122019003
1-[3-(4-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)urea
CID 60547411
3-[acetyl(pyridin-2-ylmethyl)amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 113120193
1-(furan-2-ylmethyl)-3-[2-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)urea
CID 52906824
1-ethyl-1-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)urea
CID 71889703
N-[(4-ethoxyphenyl)methyl]-4-ethyl-N-(2-pyridin-2-ylethyl)benzamide
CID 1057393
3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 898315
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564
N-(4-methoxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]acetamide
CID 17408677
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725112

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid (CID 122022550) is 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid is COc1ccc(CN(CCc2ccccn2)C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid?
The InChIKey is PNHXESRBCXKWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-18-9-7-16(8-10-18)15-23(14-11-17-5-2-3-12-21-17)20(26)22-13-4-6-19(24)25/h2-3,5,7-10,12H,4,6,11,13-15H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid?
4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).