3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide

C22H25BrN2O — CID 69336688

IUPAC3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(Br)c1)Nc1ccc(CCN2CCCCC2)cc1
InChIInChI=1S/C22H25BrN2O/c23-20-6-4-5-19(17-20)9-12-22(26)24-21-10-7-18(8-11-21)13-16-25-14-2-1-3-15-25/h4-12,17H,1-3,13-16H2,(H,24,26)
InChIKeyGTJHOAOXCSXJKE-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.13
Rot. Bonds6

About 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide

3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide (PubChem CID 69336688) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide
PubChem CID69336688
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(Br)c1)Nc1ccc(CCN2CCCCC2)cc1
InChIInChI=1S/C22H25BrN2O/c23-20-6-4-5-19(17-20)9-12-22(26)24-21-10-7-18(8-11-21)13-16-25-14-2-1-3-15-25/h4-12,17H,1-3,13-16H2,(H,24,26)
InChIKeyGTJHOAOXCSXJKE-UHFFFAOYSA-N
XLogP5.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.13
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

(E)-3-(4-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide
CID 60575021
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 68817727
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575256
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591
(E)-3-(3-bromophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 16551375
(E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride
CID 42632918
(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 18472227
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 925582

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide (CID 69336688) is 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide is O=C(C=Cc1cccc(Br)c1)Nc1ccc(CCN2CCCCC2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide?
The InChIKey is GTJHOAOXCSXJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O/c23-20-6-4-5-19(17-20)9-12-22(26)24-21-10-7-18(8-11-21)13-16-25-14-2-1-3-15-25/h4-12,17H,1-3,13-16H2,(H,24,26).
What are the key properties of 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide?
3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide has a molecular weight of 413.36 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 69336688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).