3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one

C22H29BrN2O3 — CID 118276091

IUPAC3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(OC2CCN(CC3CC3)CC2)c(Br)c1)N1CCOCC1
InChIInChI=1S/C22H29BrN2O3/c23-20-15-17(4-6-22(26)25-11-13-27-14-12-25)3-5-21(20)28-19-7-9-24(10-8-19)16-18-1-2-18/h3-6,15,18-19H,1-2,7-14,16H2
InChIKeyQAVUXJXDLAHBCF-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.57
Rot. Bonds6

About 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 118276091) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID118276091
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(OC2CCN(CC3CC3)CC2)c(Br)c1)N1CCOCC1
InChIInChI=1S/C22H29BrN2O3/c23-20-15-17(4-6-22(26)25-11-13-27-14-12-25)3-5-21(20)28-19-7-9-24(10-8-19)16-18-1-2-18/h3-6,15,18-19H,1-2,7-14,16H2
InChIKeyQAVUXJXDLAHBCF-UHFFFAOYSA-N
XLogP3.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-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

3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162306157
(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 55735810
(2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 162340142
3-[6-(1-cyclobutylpiperidin-4-yl)oxy-3-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one
CID 90042227
3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 102603261
4-[(E)-3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 75535665
3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 82153475
3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 4288065
3-(4-acetylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 78163324
3-(4-hydroxy-3-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 90998248
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 118276091) is 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(C=Cc1ccc(OC2CCN(CC3CC3)CC2)c(Br)c1)N1CCOCC1.
What is the InChIKey of 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is QAVUXJXDLAHBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c23-20-15-17(4-6-22(26)25-11-13-27-14-12-25)3-5-21(20)28-19-7-9-24(10-8-19)16-18-1-2-18/h3-6,15,18-19H,1-2,7-14,16H2.
What are the key properties of 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 449.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 118276091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).