2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid

C14H14ClN3O3 — CID 108844268

IUPAC2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/NCCc1ccc(Cl)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H14ClN3O3/c15-12-3-1-10(2-4-12)5-6-17-8-11(7-16)14(21)18-9-13(19)20/h1-4,8,17H,5-6,9H2,(H,18,21)(H,19,20)/b11-8-
InChIKeyWSTSIISWMQUCSK-FLIBITNWSA-N
MW307.74 g/mol
LogP1.08
Rot. Bonds7

About 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid

2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid (PubChem CID 108844268) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid
PubChem CID108844268
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/NCCc1ccc(Cl)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H14ClN3O3/c15-12-3-1-10(2-4-12)5-6-17-8-11(7-16)14(21)18-9-13(19)20/h1-4,8,17H,5-6,9H2,(H,18,21)(H,19,20)/b11-8-
InChIKeyWSTSIISWMQUCSK-FLIBITNWSA-N
XLogP1.08
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.08
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'}

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Related Compounds

2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845760
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid
CID 108844135
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835304
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093
(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854631
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854258
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861367
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821244
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-propylprop-2-enamide
CID 108820427

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid (CID 108844268) is 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid is N#C/C(=C/NCCc1ccc(Cl)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid?
The InChIKey is WSTSIISWMQUCSK-FLIBITNWSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-12-3-1-10(2-4-12)5-6-17-8-11(7-16)14(21)18-9-13(19)20/h1-4,8,17H,5-6,9H2,(H,18,21)(H,19,20)/b11-8-.
What are the key properties of 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid?
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid has a molecular weight of 307.74 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).