(Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

C16H16ClN3O — CID 108861140

IUPAC(Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O/c1-3-9-20(10-4-2)16(21)13(11-18)12-19-15-7-5-14(17)6-8-15/h3-8,12,19H,1-2,9-10H2/b13-12-
InChIKeyUPULRMMZPVMQLC-SEYXRHQNSA-N
MW301.78 g/mol
LogP3.36
Rot. Bonds7

About (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

(Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (PubChem CID 108861140) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
PubChem CID108861140
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name(Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O/c1-3-9-20(10-4-2)16(21)13(11-18)12-19-15-7-5-14(17)6-8-15/h3-8,12,19H,1-2,9-10H2/b13-12-
InChIKeyUPULRMMZPVMQLC-SEYXRHQNSA-N
XLogP3.36
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3,5-dichloroanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861275
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861367
(Z)-2-cyano-3-(2-hydroxyanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861125
(Z)-2-cyano-3-(2,6-dimethylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861312
(Z)-2-cyano-3-(1H-indazol-6-ylamino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861259
(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108861168
(E)-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 780393
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861138
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861195
(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(propylamino)prop-2-enamide
CID 108861031
(Z)-2-chloro-3-(4-chloroanilino)prop-2-enenitrile
CID 102248601
(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861360

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (CID 108861140) is (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is C=CCN(CC=C)C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The InChIKey is UPULRMMZPVMQLC-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-3-9-20(10-4-2)16(21)13(11-18)12-19-15-7-5-14(17)6-8-15/h3-8,12,19H,1-2,9-10H2/b13-12-.
What are the key properties of (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
(Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide has a molecular weight of 301.78 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is sourced from PubChem (CID 108861140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).