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

C20H21BrN2O — CID 68817727

IUPACN-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(CN2CCCC2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O/c21-18-8-10-19(11-9-18)22-20(24)12-7-16-3-5-17(6-4-16)15-23-13-1-2-14-23/h3-12H,1-2,13-15H2,(H,22,24)
InChIKeyOYSLKXIOXOIKPI-UHFFFAOYSA-N
MW385.31 g/mol
LogP4.70
Rot. Bonds5

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

N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 68817727) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID68817727
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC NameN-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(CN2CCCC2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O/c21-18-8-10-19(11-9-18)22-20(24)12-7-16-3-5-17(6-4-16)15-23-13-1-2-14-23/h3-12H,1-2,13-15H2,(H,22,24)
InChIKeyOYSLKXIOXOIKPI-UHFFFAOYSA-N
XLogP4.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.70
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-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 925582
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410
3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 1493876
(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
(E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
CID 68816858
3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide
CID 69336688
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
CID 108760689
(E)-3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8544564
(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 18472227

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide (CID 68817727) is N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(CN2CCCC2)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is OYSLKXIOXOIKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O/c21-18-8-10-19(11-9-18)22-20(24)12-7-16-3-5-17(6-4-16)15-23-13-1-2-14-23/h3-12H,1-2,13-15H2,(H,22,24).
What are the key properties of N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 385.31 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 68817727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).