(E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide

C19H21ClN2O3 — CID 20701327

IUPAC(E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2cncc(Cl)c2)cc1OC
InChIInChI=1S/C19H21ClN2O3/c1-22(19(23)7-5-15-10-16(20)13-21-12-15)9-8-14-4-6-17(24-2)18(11-14)25-3/h4-7,10-13H,8-9H2,1-3H3/b7-5+
InChIKeyNNZWJHHSZRDDKI-FNORWQNLSA-N
MW360.84 g/mol
LogP3.47
Rot. Bonds7

About (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide

(E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide (PubChem CID 20701327) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
PubChem CID20701327
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name(E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2cncc(Cl)c2)cc1OC
InChIInChI=1S/C19H21ClN2O3/c1-22(19(23)7-5-15-10-16(20)13-21-12-15)9-8-14-4-6-17(24-2)18(11-14)25-3/h4-7,10-13H,8-9H2,1-3H3/b7-5+
InChIKeyNNZWJHHSZRDDKI-FNORWQNLSA-N
XLogP3.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 9468468
(E)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701398
(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 9468467
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-pyridin-3-ylprop-2-enamide
CID 85054999
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 38012545
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26031654
(E)-N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701385
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 55529382
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-(2-naphthalen-1-ylethyl)prop-2-enamide
CID 60619103
(E)-N-[(2,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9417727
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide (CID 20701327) is (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide is COc1ccc(CCN(C)C(=O)/C=C/c2cncc(Cl)c2)cc1OC.
What is the InChIKey of (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
The InChIKey is NNZWJHHSZRDDKI-FNORWQNLSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-22(19(23)7-5-15-10-16(20)13-21-12-15)9-8-14-4-6-17(24-2)18(11-14)25-3/h4-7,10-13H,8-9H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
(E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide has a molecular weight of 360.84 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 20701327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).