(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide

C19H17ClN2O3 — CID 7515561

IUPAC(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClN2O3/c1-24-17-10-14(9-16(20)18(17)25-2)8-15(11-21)19(23)22-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H,22,23)/b15-8+
InChIKeyZVYQFOYYPALHTG-OVCLIPMQSA-N
MW356.81 g/mol
LogP3.58
Rot. Bonds6

About (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide

(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 7515561) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID7515561
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClN2O3/c1-24-17-10-14(9-16(20)18(17)25-2)8-15(11-21)19(23)22-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H,22,23)/b15-8+
InChIKeyZVYQFOYYPALHTG-OVCLIPMQSA-N
XLogP3.58
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
CID 5123972
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
CID 1268969
(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979602
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 30831570
(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126064588
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 5042885
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2275542

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide (CID 7515561) is (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide is COc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(Cl)c1OC.
What is the InChIKey of (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is ZVYQFOYYPALHTG-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-24-17-10-14(9-16(20)18(17)25-2)8-15(11-21)19(23)22-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H,22,23)/b15-8+.
What are the key properties of (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 356.81 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 7515561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).