4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid

C13H15N3O3 — CID 43329804

IUPAC4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H15N3O3/c1-16(8-4-7-12(17)18)13(19)15-11-6-3-2-5-10(11)9-14/h2-3,5-6H,4,7-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyJBMCJPVEYKNEPM-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.89
Rot. Bonds5

About 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid

4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid (PubChem CID 43329804) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
PubChem CID43329804
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H15N3O3/c1-16(8-4-7-12(17)18)13(19)15-11-6-3-2-5-10(11)9-14/h2-3,5-6H,4,7-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyJBMCJPVEYKNEPM-UHFFFAOYSA-N
XLogP1.89
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107799746
3-(2-cyanophenyl)-1,1-diphenylurea
CID 3830875
N-(2-cyanophenyl)-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63694009
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
CID 62301697
N-(2-cyanophenyl)-4-[3-methoxypropyl(methyl)amino]butanamide
CID 62985534
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid
CID 61012302
N-(2-cyanophenyl)-3-[5-hydroxypentyl(methyl)amino]propanamide
CID 107199658
4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
CID 82327931
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid (CID 43329804) is 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)Nc1ccccc1C#N.
What is the InChIKey of 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid?
The InChIKey is JBMCJPVEYKNEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-16(8-4-7-12(17)18)13(19)15-11-6-3-2-5-10(11)9-14/h2-3,5-6H,4,7-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid?
4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 43329804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).