4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid

C14H17N3O3 — CID 62301697

IUPAC4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H17N3O3/c1-17(10-2-3-13(18)19)14(20)16-12-6-4-11(5-7-12)8-9-15/h4-7H,2-3,8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyOYTAIAOAPVBKCX-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.08
Rot. Bonds6

About 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid

4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid (PubChem CID 62301697) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
PubChem CID62301697
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H17N3O3/c1-17(10-2-3-13(18)19)14(20)16-12-6-4-11(5-7-12)8-9-15/h4-7H,2-3,8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyOYTAIAOAPVBKCX-UHFFFAOYSA-N
XLogP2.08
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
CID 115378583
5-[4-(cyanomethyl)anilino]pentanoic acid
CID 103248140
4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
CID 43329804
3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86987977
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
3-[4-(cyanomethyl)anilino]propanoic acid
CID 62301351
3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea
CID 75400115
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea
CID 95570913
3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122089886
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107812000

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid (CID 62301697) is 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid?
The InChIKey is OYTAIAOAPVBKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17(10-2-3-13(18)19)14(20)16-12-6-4-11(5-7-12)8-9-15/h4-7H,2-3,8,10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid?
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 62301697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).