3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

C19H18N4O3 — CID 108817729

IUPAC3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/N(c1ccccc1)c1ccc(N)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C19H18N4O3/c20-12-14(19(26)22-11-10-18(24)25)13-23(16-4-2-1-3-5-16)17-8-6-15(21)7-9-17/h1-9,13H,10-11,21H2,(H,22,26)(H,24,25)/b14-13-
InChIKeyJENFRZDZOAFNNB-YPKPFQOOSA-N
MW350.38 g/mol
LogP2.41
Rot. Bonds7

About 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108817729) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108817729
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/N(c1ccccc1)c1ccc(N)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C19H18N4O3/c20-12-14(19(26)22-11-10-18(24)25)13-23(16-4-2-1-3-5-16)17-8-6-15(21)7-9-17/h1-9,13H,10-11,21H2,(H,22,26)(H,24,25)/b14-13-
InChIKeyJENFRZDZOAFNNB-YPKPFQOOSA-N
XLogP2.41
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854543
4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823323
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
(Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848212
3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817690
(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108833684
3-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817877
3-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817651
(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835776
3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817702
4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108818450

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108817729) is 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is N#C/C(=C/N(c1ccccc1)c1ccc(N)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is JENFRZDZOAFNNB-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H18N4O3/c20-12-14(19(26)22-11-10-18(24)25)13-23(16-4-2-1-3-5-16)17-8-6-15(21)7-9-17/h1-9,13H,10-11,21H2,(H,22,26)(H,24,25)/b14-13-.
What are the key properties of 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 350.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).