3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide

C20H21ClN2O — CID 925582

IUPAC3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C20H21ClN2O/c21-18-8-3-16(4-9-18)7-12-20(24)22-19-10-5-17(6-11-19)15-23-13-1-2-14-23/h3-12H,1-2,13-15H2,(H,22,24)
InChIKeyZMKDQRUQTJHQSA-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.59
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide

3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 925582) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID925582
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C20H21ClN2O/c21-18-8-3-16(4-9-18)7-12-20(24)22-19-10-5-17(6-11-19)15-23-13-1-2-14-23/h3-12H,1-2,13-15H2,(H,22,24)
InChIKeyZMKDQRUQTJHQSA-UHFFFAOYSA-N
XLogP4.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
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-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 1493876
N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 68817727
(E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
CID 68816858
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 950916
(E)-3-(4-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide
CID 60575021
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
CID 108760689
3-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 878244
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide (CID 925582) is 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is ZMKDQRUQTJHQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c21-18-8-3-16(4-9-18)7-12-20(24)22-19-10-5-17(6-11-19)15-23-13-1-2-14-23/h3-12H,1-2,13-15H2,(H,22,24).
What are the key properties of 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 340.85 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 925582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).