(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide

C14H13ClN4O — CID 108854010

IUPAC(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1C#N)C(=O)NCCCCl
InChIInChI=1S/C14H13ClN4O/c15-6-3-7-18-14(20)12(9-17)10-19-13-5-2-1-4-11(13)8-16/h1-2,4-5,10,19H,3,6-7H2,(H,18,20)/b12-10-
InChIKeyJPKQOPXTGQGLAY-BENRWUELSA-N
MW288.74 g/mol
LogP2.12
Rot. Bonds6

About (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide

(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide (PubChem CID 108854010) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
PubChem CID108854010
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1C#N)C(=O)NCCCCl
InChIInChI=1S/C14H13ClN4O/c15-6-3-7-18-14(20)12(9-17)10-19-13-5-2-1-4-11(13)8-16/h1-2,4-5,10,19H,3,6-7H2,(H,18,20)/b12-10-
InChIKeyJPKQOPXTGQGLAY-BENRWUELSA-N
XLogP2.12
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-2-cyano-3-(2-cyanoanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829117
(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108854356
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108839528
(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854083
methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108854450
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-phenylbutylamino)prop-2-enamide
CID 108854339
4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845787
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
CID 108854320
(Z)-2-cyano-3-(2-ethylanilino)-N-propylprop-2-enamide
CID 108820394
(Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854337
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854228

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide (CID 108854010) is (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide is N#C/C(=C/Nc1ccccc1C#N)C(=O)NCCCCl.
What is the InChIKey of (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide?
The InChIKey is JPKQOPXTGQGLAY-BENRWUELSA-N. The full InChI is InChI=1S/C14H13ClN4O/c15-6-3-7-18-14(20)12(9-17)10-19-13-5-2-1-4-11(13)8-16/h1-2,4-5,10,19H,3,6-7H2,(H,18,20)/b12-10-.
What are the key properties of (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide?
(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide has a molecular weight of 288.74 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide is sourced from PubChem (CID 108854010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).