4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid

C16H19N3O3 — CID 108846040

IUPAC4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
SMILESCc1ccc(C)c(N/C=C(/C#N)C(=O)NCCCC(=O)O)c1
InChIInChI=1S/C16H19N3O3/c1-11-5-6-12(2)14(8-11)19-10-13(9-17)16(22)18-7-3-4-15(20)21/h5-6,8,10,19H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)/b13-10-
InChIKeyJCKJKUKFEUFEKM-RAXLEYEMSA-N
MW301.35 g/mol
LogP2.10
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid (PubChem CID 108846040) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
PubChem CID108846040
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
SMILESCc1ccc(C)c(N/C=C(/C#N)C(=O)NCCCC(=O)O)c1
InChIInChI=1S/C16H19N3O3/c1-11-5-6-12(2)14(8-11)19-10-13(9-17)16(22)18-7-3-4-15(20)21/h5-6,8,10,19H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)/b13-10-
InChIKeyJCKJKUKFEUFEKM-RAXLEYEMSA-N
XLogP2.10
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694
4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid
CID 108846136
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628
4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845815
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate
CID 17138291
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid (CID 108846040) is 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid is Cc1ccc(C)c(N/C=C(/C#N)C(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid?
The InChIKey is JCKJKUKFEUFEKM-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-5-6-12(2)14(8-11)19-10-13(9-17)16(22)18-7-3-4-15(20)21/h5-6,8,10,19H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)/b13-10-.
What are the key properties of 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108846040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).