(E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide

C14H17ClN2O — CID 80562970

IUPAC(E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCC1CCNC1
InChIInChI=1S/C14H17ClN2O/c15-13-4-1-11(2-5-13)3-6-14(18)17-10-12-7-8-16-9-12/h1-6,12,16H,7-10H2,(H,17,18)/b6-3+
InChIKeyMNESXZMIMWKDBT-ZZXKWVIFSA-N
MW264.76 g/mol
LogP2.08
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide (PubChem CID 80562970) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide
PubChem CID80562970
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCC1CCNC1
InChIInChI=1S/C14H17ClN2O/c15-13-4-1-11(2-5-13)3-6-14(18)17-10-12-7-8-16-9-12/h1-6,12,16H,7-10H2,(H,17,18)/b6-3+
InChIKeyMNESXZMIMWKDBT-ZZXKWVIFSA-N
XLogP2.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-(pyrrolidin-2-ylmethyl)prop-2-enamide
CID 76946339
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
3-(4-chlorophenyl)-N-[2-(cyclopropylamino)ethyl]prop-2-enamide
CID 76948159
3-(4-chlorophenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534078
(E)-3-(4-chlorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600248
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
3-(furan-2-yl)-N-(piperidin-4-ylmethyl)prop-2-enamide
CID 76923291
(Z)-N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-phenylprop-2-enamide
CID 16918871
(E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344107
(E)-N-[(3-hydroxycyclopentyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 103280113
2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564595
(E)-3-(4-chlorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide
CID 43443260

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide (CID 80562970) is (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCC1CCNC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide?
The InChIKey is MNESXZMIMWKDBT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-13-4-1-11(2-5-13)3-6-14(18)17-10-12-7-8-16-9-12/h1-6,12,16H,7-10H2,(H,17,18)/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide has a molecular weight of 264.76 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 80562970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).