(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide

C23H28N2O3 — CID 78816997

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(C)Cc2ccccc2N2CCCC2)c1
InChIInChI=1S/C23H28N2O3/c1-24(17-19-8-4-5-9-21(19)25-14-6-7-15-25)23(26)13-10-18-16-20(27-2)11-12-22(18)28-3/h4-5,8-13,16H,6-7,14-15,17H2,1-3H3/b13-10+
InChIKeyODHNCLSJQUQTIC-JLHYYAGUSA-N
MW380.49 g/mol
LogP3.98
Rot. Bonds7

About (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 78816997) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
PubChem CID78816997
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(C)Cc2ccccc2N2CCCC2)c1
InChIInChI=1S/C23H28N2O3/c1-24(17-19-8-4-5-9-21(19)25-14-6-7-15-25)23(26)13-10-18-16-20(27-2)11-12-22(18)28-3/h4-5,8-13,16H,6-7,14-15,17H2,1-3H3/b13-10+
InChIKeyODHNCLSJQUQTIC-JLHYYAGUSA-N
XLogP3.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.98
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)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 2531167
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7958598
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide
CID 37245607
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2597877
3-(3-methoxyphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 51328293
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770928
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 2533542
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9482673
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 31369474
(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 18198598
1-[4-methoxy-3-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]methyl]phenyl]ethanone
CID 25333493

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide (CID 78816997) is (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)N(C)Cc2ccccc2N2CCCC2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is ODHNCLSJQUQTIC-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-24(17-19-8-4-5-9-21(19)25-14-6-7-15-25)23(26)13-10-18-16-20(27-2)11-12-22(18)28-3/h4-5,8-13,16H,6-7,14-15,17H2,1-3H3/b13-10+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 380.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 78816997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).