2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid

C13H15N3O3 — CID 62312976

IUPAC2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H15N3O3/c1-2-16(9-12(17)18)13(19)15-8-11-5-3-4-10(6-11)7-14/h3-6H,2,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyOCVCXBOTZUUASE-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.17
Rot. Bonds5

About 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid

2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid (PubChem CID 62312976) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
PubChem CID62312976
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H15N3O3/c1-2-16(9-12(17)18)13(19)15-8-11-5-3-4-10(6-11)7-14/h3-6H,2,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyOCVCXBOTZUUASE-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
CID 51100896
3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide
CID 54934968
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid
CID 103103578
3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 61185595
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397574

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid?
The IUPAC name of 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid (CID 62312976) is 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid?
The InChIKey is OCVCXBOTZUUASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-16(9-12(17)18)13(19)15-8-11-5-3-4-10(6-11)7-14/h3-6H,2,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid?
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid is sourced from PubChem (CID 62312976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).