4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid

C13H18N4O3 — CID 16659031

IUPAC4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid
SMILESC/C(=N\NC(=O)NCCCC(=O)O)c1cccc(N)c1
InChIInChI=1S/C13H18N4O3/c1-9(10-4-2-5-11(14)8-10)16-17-13(20)15-7-3-6-12(18)19/h2,4-5,8H,3,6-7,14H2,1H3,(H,18,19)(H2,15,17,20)/b16-9+
InChIKeyQFNXJUSLJLRDPM-CXUHLZMHSA-N
MW278.31 g/mol
LogP1.16
Rot. Bonds6

About 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid

4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid (PubChem CID 16659031) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid
PubChem CID16659031
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid
SMILESC/C(=N\NC(=O)NCCCC(=O)O)c1cccc(N)c1
InChIInChI=1S/C13H18N4O3/c1-9(10-4-2-5-11(14)8-10)16-17-13(20)15-7-3-6-12(18)19/h2,4-5,8H,3,6-7,14H2,1H3,(H,18,19)(H2,15,17,20)/b16-9+
InChIKeyQFNXJUSLJLRDPM-CXUHLZMHSA-N
XLogP1.16
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(E)-1-(3-aminophenyl)ethylideneamino]oxamide
CID 19685958
N-[1-(3-aminophenyl)ethylideneamino]-2-phenylacetamide
CID 968186
N'-[1-(3-aminophenyl)ethylideneamino]-N-benzylbutanediamide
CID 3960617
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-2-anilinoacetamide
CID 7933322
4-[(2Z)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzoic acid
CID 9013147
N-[1-(3-aminophenyl)ethylideneamino]cyclopropanecarboxamide
CID 922383
N-[1-(3-aminophenyl)ethylideneamino]-2-hydroxy-2-phenylacetamide
CID 4080719
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-4-chlorobenzamide
CID 5416580
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-3-iodobenzamide
CID 5376677
N-[(E)-1-(3-aminophenyl)ethylideneamino]-2,5-dihydroxybenzamide
CID 17337828
N-[(E)-1-(3-aminophenyl)ethylideneamino]-4-(dimethylamino)benzamide
CID 5336340
N-[(E)-1-(3-aminophenyl)ethylideneamino]-2-(4-methylanilino)acetamide
CID 16553710

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid (CID 16659031) is 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid is C/C(=N\NC(=O)NCCCC(=O)O)c1cccc(N)c1.
What is the InChIKey of 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid?
The InChIKey is QFNXJUSLJLRDPM-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9(10-4-2-5-11(14)8-10)16-17-13(20)15-7-3-6-12(18)19/h2,4-5,8H,3,6-7,14H2,1H3,(H,18,19)(H2,15,17,20)/b16-9+.
What are the key properties of 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid?
4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-(3-aminophenyl)ethylideneamino]carbamoylamino]butanoic acid is sourced from PubChem (CID 16659031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).