3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea

C23H33BrN4O3 — CID 143735211

IUPAC3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea
SMILESC=C(c1cc(Br)ccc1NC(=O)N(C)CC(=O)N1CCOCC1)N1CC(C)C[C@H](C)C1
InChIInChI=1S/C23H33BrN4O3/c1-16-11-17(2)14-28(13-16)18(3)20-12-19(24)5-6-21(20)25-23(30)26(4)15-22(29)27-7-9-31-10-8-27/h5-6,12,16-17H,3,7-11,13-15H2,1-2,4H3,(H,25,30)/t16-,17?/m0/s1
InChIKeySPLLVDFKDKKNMK-BHWOMJMDSA-N
MW493.45 g/mol
LogP3.72
Rot. Bonds5

About 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea

3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea (PubChem CID 143735211) has the molecular formula C23H33BrN4O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea.

Molecular Properties

Compound Name3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea
PubChem CID143735211
Molecular FormulaC23H33BrN4O3
Molecular Weight493.45 g/mol
Exact Mass492.17
IUPAC Name3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea
SMILESC=C(c1cc(Br)ccc1NC(=O)N(C)CC(=O)N1CCOCC1)N1CC(C)C[C@H](C)C1
InChIInChI=1S/C23H33BrN4O3/c1-16-11-17(2)14-28(13-16)18(3)20-12-19(24)5-6-21(20)25-23(30)26(4)15-22(29)27-7-9-31-10-8-27/h5-6,12,16-17H,3,7-11,13-15H2,1-2,4H3,(H,25,30)/t16-,17?/m0/s1
InChIKeySPLLVDFKDKKNMK-BHWOMJMDSA-N
XLogP3.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea 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

4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one
CID 89246976
6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione
CID 89246983
N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide
CID 143735234
4-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-N-methyl-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]pent-4-enamide
CID 89247092
4-[2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]-4-methoxyanilino]-N,N-dimethylpent-4-enamide
CID 89247082
4-bromo-N-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-3-oxopropyl]benzamide
CID 9225825
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide
CID 143735227
5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 62073672
5-bromo-2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 62074886
N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide
CID 89247221
N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]amino]acetamide
CID 46677486
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea?
The IUPAC name of 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea (CID 143735211) is 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea.
What is the SMILES notation for 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea?
The canonical SMILES for 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea is C=C(c1cc(Br)ccc1NC(=O)N(C)CC(=O)N1CCOCC1)N1CC(C)C[C@H](C)C1.
What is the InChIKey of 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea?
The InChIKey is SPLLVDFKDKKNMK-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H33BrN4O3/c1-16-11-17(2)14-28(13-16)18(3)20-12-19(24)5-6-21(20)25-23(30)26(4)15-22(29)27-7-9-31-10-8-27/h5-6,12,16-17H,3,7-11,13-15H2,1-2,4H3,(H,25,30)/t16-,17?/m0/s1.
What are the key properties of 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea?
3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea has a molecular weight of 493.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea is sourced from PubChem (CID 143735211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).