4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid

C18H21N3O3 — CID 122012499

IUPAC4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid
SMILESCc1ccc(C(NC(=O)NCCCC(=O)O)c2ccccn2)cc1
InChIInChI=1S/C18H21N3O3/c1-13-7-9-14(10-8-13)17(15-5-2-3-11-19-15)21-18(24)20-12-4-6-16(22)23/h2-3,5,7-11,17H,4,6,12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyWBSHBZNNTDWJST-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.64
Rot. Bonds7

About 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid

4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid (PubChem CID 122012499) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid
PubChem CID122012499
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid
SMILESCc1ccc(C(NC(=O)NCCCC(=O)O)c2ccccn2)cc1
InChIInChI=1S/C18H21N3O3/c1-13-7-9-14(10-8-13)17(15-5-2-3-11-19-15)21-18(24)20-12-4-6-16(22)23/h2-3,5,7-11,17H,4,6,12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyWBSHBZNNTDWJST-UHFFFAOYSA-N
XLogP2.64
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.64
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

1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
CID 36961565
1-[2-(2-methylphenyl)ethyl]-3-[(R)-phenyl(pyridin-2-yl)methyl]urea
CID 36524562
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea
CID 166219888
1-[2-(2-fluorophenyl)ethyl]-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
CID 36512687
1-[2-(2-methoxyphenyl)ethyl]-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
CID 36512185
1-[(4-methylphenyl)-phenylmethyl]-3-propylurea
CID 133230842
N-[(4-methylphenyl)-pyridin-2-ylmethyl]-2-(methylsulfamoyl)acetamide
CID 126799110
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[phenyl(pyridin-2-yl)methyl]urea
CID 110924300
1-[2-(3-fluorophenyl)ethyl]-3-[(R)-phenyl(pyridin-2-yl)methyl]urea
CID 36962476
N-[(S)-(4-methylphenyl)-pyridin-2-ylmethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 125139659
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
4-methyl-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 145107639

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid (CID 122012499) is 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid is Cc1ccc(C(NC(=O)NCCCC(=O)O)c2ccccn2)cc1.
What is the InChIKey of 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid?
The InChIKey is WBSHBZNNTDWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-7-9-14(10-8-13)17(15-5-2-3-11-19-15)21-18(24)20-12-4-6-16(22)23/h2-3,5,7-11,17H,4,6,12H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid?
4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122012499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).