3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one

C16H21BrN2O2 — CID 76990237

IUPAC3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Br)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C16H21BrN2O2/c17-15-4-1-3-14(13-15)5-6-16(21)19-8-2-7-18(9-10-19)11-12-20/h1,3-6,13,20H,2,7-12H2
InChIKeyMUNMOEMACFFTQC-UHFFFAOYSA-N
MW353.26 g/mol
LogP1.99
Rot. Bonds4

About 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one

3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 76990237) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID76990237
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Br)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C16H21BrN2O2/c17-15-4-1-3-14(13-15)5-6-16(21)19-8-2-7-18(9-10-19)11-12-20/h1,3-6,13,20H,2,7-12H2
InChIKeyMUNMOEMACFFTQC-UHFFFAOYSA-N
XLogP1.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one
CID 111105265
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 43415604
(4-bromo-2-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226663
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158904

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 76990237) is 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(C=Cc1cccc(Br)c1)N1CCCN(CCO)CC1.
What is the InChIKey of 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is MUNMOEMACFFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-15-4-1-3-14(13-15)5-6-16(21)19-8-2-7-18(9-10-19)11-12-20/h1,3-6,13,20H,2,7-12H2.
What are the key properties of 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 353.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76990237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).