(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide

C14H15ClN2O — CID 2688873

IUPAC(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O/c1-2-3-8-17-14(18)12(10-16)9-11-4-6-13(15)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,17,18)/b12-9+
InChIKeyRKWBGMRXNAPQTN-FMIVXFBMSA-N
MW262.74 g/mol
LogP3.16
Rot. Bonds5

About (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide

(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 2688873) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID2688873
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O/c1-2-3-8-17-14(18)12(10-16)9-11-4-6-13(15)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,17,18)/b12-9+
InChIKeyRKWBGMRXNAPQTN-FMIVXFBMSA-N
XLogP3.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9334275
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 5020774
4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid
CID 11340416
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
CID 6031417
N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 75855044

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 2688873) is (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is RKWBGMRXNAPQTN-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-2-3-8-17-14(18)12(10-16)9-11-4-6-13(15)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,17,18)/b12-9+.
What are the key properties of (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 262.74 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 2688873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).