3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide

C21H23BrN2O2 — CID 3303410

IUPAC3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H23BrN2O2/c1-26-20-10-7-18(22)14-17(20)6-11-21(25)23-19-8-4-16(5-9-19)15-24-12-2-3-13-24/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,25)
InChIKeyWNGZXVPVJKFSML-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.71
Rot. Bonds6

About 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide

3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 3303410) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID3303410
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H23BrN2O2/c1-26-20-10-7-18(22)14-17(20)6-11-21(25)23-19-8-4-16(5-9-19)15-24-12-2-3-13-24/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,25)
InChIKeyWNGZXVPVJKFSML-UHFFFAOYSA-N
XLogP4.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 68817727
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 5169661
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17111950
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
CID 26712250
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide (CID 3303410) is 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is WNGZXVPVJKFSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-26-20-10-7-18(22)14-17(20)6-11-21(25)23-19-8-4-16(5-9-19)15-24-12-2-3-13-24/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,25).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 415.33 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 3303410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).