4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid

C16H18N4O4 — CID 108818450

IUPAC4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
SMILESCC(=O)N(C(=O)/C(C#N)=C\NCCCC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C16H18N4O4/c1-11(21)20(14-6-4-13(18)5-7-14)16(24)12(9-17)10-19-8-2-3-15(22)23/h4-7,10,19H,2-3,8,18H2,1H3,(H,22,23)/b12-10-
InChIKeyAUCHNCVYQULVLC-BENRWUELSA-N
MW330.34 g/mol
LogP1.01
Rot. Bonds7

About 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid

4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid (PubChem CID 108818450) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
PubChem CID108818450
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
SMILESCC(=O)N(C(=O)/C(C#N)=C\NCCCC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C16H18N4O4/c1-11(21)20(14-6-4-13(18)5-7-14)16(24)12(9-17)10-19-8-2-3-15(22)23/h4-7,10,19H,2-3,8,18H2,1H3,(H,22,23)/b12-10-
InChIKeyAUCHNCVYQULVLC-BENRWUELSA-N
XLogP1.01
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108818688
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
CID 108818966
(Z)-N-acetyl-N-(4-aminophenyl)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108818970
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108818550
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108818296
(Z)-N-acetyl-N-(4-aminophenyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108818956
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108818586
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108818802
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108818871
(Z)-N-acetyl-N-(4-aminophenyl)-3-(3-chloroanilino)-2-cyanoprop-2-enamide
CID 108818528
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108818642

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid (CID 108818450) is 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid is CC(=O)N(C(=O)/C(C#N)=C\NCCCC(=O)O)c1ccc(N)cc1.
What is the InChIKey of 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The InChIKey is AUCHNCVYQULVLC-BENRWUELSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11(21)20(14-6-4-13(18)5-7-14)16(24)12(9-17)10-19-8-2-3-15(22)23/h4-7,10,19H,2-3,8,18H2,1H3,(H,22,23)/b12-10-.
What are the key properties of 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid has a molecular weight of 330.34 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid is sourced from PubChem (CID 108818450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).