(E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C23H27ClN2O3 — CID 55674646

IUPAC(E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(c2cccc(Cl)c2)N2CCCC2)cc1OC
InChIInChI=1S/C23H27ClN2O3/c1-28-21-10-8-17(14-22(21)29-2)9-11-23(27)25-16-20(26-12-3-4-13-26)18-6-5-7-19(24)15-18/h5-11,14-15,20H,3-4,12-13,16H2,1-2H3,(H,25,27)/b11-9+
InChIKeyQRDGISBRTYNOMS-PKNBQFBNSA-N
MW414.93 g/mol
LogP4.32
Rot. Bonds8

About (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 55674646) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID55674646
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name(E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(c2cccc(Cl)c2)N2CCCC2)cc1OC
InChIInChI=1S/C23H27ClN2O3/c1-28-21-10-8-17(14-22(21)29-2)9-11-23(27)25-16-20(26-12-3-4-13-26)18-6-5-7-19(24)15-18/h5-11,14-15,20H,3-4,12-13,16H2,1-2H3,(H,25,27)/b11-9+
InChIKeyQRDGISBRTYNOMS-PKNBQFBNSA-N
XLogP4.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2,6-dimethoxybenzamide
CID 112506810
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 60594629
3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 5207843
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 112506809
4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one
CID 82131677
(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46649542
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55463569
2-acetamido-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]acetamide
CID 60563659
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
(2R)-2-amino-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 119849472

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 55674646) is (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(c2cccc(Cl)c2)N2CCCC2)cc1OC.
What is the InChIKey of (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is QRDGISBRTYNOMS-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-28-21-10-8-17(14-22(21)29-2)9-11-23(27)25-16-20(26-12-3-4-13-26)18-6-5-7-19(24)15-18/h5-11,14-15,20H,3-4,12-13,16H2,1-2H3,(H,25,27)/b11-9+.
What are the key properties of (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 414.93 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55674646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).