1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea

C14H18BrN3O2 — CID 124627053

IUPAC1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea
SMILESCc1cc(Br)cc(NC(=O)N[C@@H]2C(=O)NCC[C@@H]2C)c1
InChIInChI=1S/C14H18BrN3O2/c1-8-5-10(15)7-11(6-8)17-14(20)18-12-9(2)3-4-16-13(12)19/h5-7,9,12H,3-4H2,1-2H3,(H,16,19)(H2,17,18,20)/t9-,12-/m0/s1
InChIKeyXAKKRYMKXNPQKG-CABZTGNLSA-N
MW340.22 g/mol
LogP2.40
Rot. Bonds2

About 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea

1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea (PubChem CID 124627053) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea
PubChem CID124627053
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea
SMILESCc1cc(Br)cc(NC(=O)N[C@@H]2C(=O)NCC[C@@H]2C)c1
InChIInChI=1S/C14H18BrN3O2/c1-8-5-10(15)7-11(6-8)17-14(20)18-12-9(2)3-4-16-13(12)19/h5-7,9,12H,3-4H2,1-2H3,(H,16,19)(H2,17,18,20)/t9-,12-/m0/s1
InChIKeyXAKKRYMKXNPQKG-CABZTGNLSA-N
XLogP2.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
6-methyl-N-(4-methyl-2-oxopiperidin-3-yl)quinoline-2-carboxamide
CID 154835453
N-(3-bromo-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 104938731
N-(3-bromo-5-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 104938577
N-(3-bromo-5-methylphenyl)cyclopentanecarboxamide
CID 110604732
N-(3-bromo-5-methylphenyl)-3-piperidin-4-ylpropanamide
CID 107583461
3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107577284
1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea
CID 59100738
2-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 79046093
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
2-(azetidin-3-yl)-N-(3-bromo-5-methylphenyl)acetamide
CID 107583496
3-(3-bromo-5-methylphenyl)-1,1-dimethylurea
CID 110604759

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea (CID 124627053) is 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea is Cc1cc(Br)cc(NC(=O)N[C@@H]2C(=O)NCC[C@@H]2C)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea?
The InChIKey is XAKKRYMKXNPQKG-CABZTGNLSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-8-5-10(15)7-11(6-8)17-14(20)18-12-9(2)3-4-16-13(12)19/h5-7,9,12H,3-4H2,1-2H3,(H,16,19)(H2,17,18,20)/t9-,12-/m0/s1.
What are the key properties of 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea?
1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea has a molecular weight of 340.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-3-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 124627053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).