[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea

C15H20BrN3O2 — CID 80973642

IUPAC[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea
SMILESCc1ccc(Br)c(C(=O)N2CCCC(CNC(N)=O)C2)c1
InChIInChI=1S/C15H20BrN3O2/c1-10-4-5-13(16)12(7-10)14(20)19-6-2-3-11(9-19)8-18-15(17)21/h4-5,7,11H,2-3,6,8-9H2,1H3,(H3,17,18,21)
InChIKeyARWNSUDYSJZEOF-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.28
Rot. Bonds3

About [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea

[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea (PubChem CID 80973642) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea.

Molecular Properties

Compound Name[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea
PubChem CID80973642
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea
SMILESCc1ccc(Br)c(C(=O)N2CCCC(CNC(N)=O)C2)c1
InChIInChI=1S/C15H20BrN3O2/c1-10-4-5-13(16)12(7-10)14(20)19-6-2-3-11(9-19)8-18-15(17)21/h4-5,7,11H,2-3,6,8-9H2,1H3,(H3,17,18,21)
InChIKeyARWNSUDYSJZEOF-UHFFFAOYSA-N
XLogP2.28
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
[1-(2-amino-5-hydroxybenzoyl)piperidin-3-yl]methylurea
CID 107074607
[1-(2-amino-5-chlorobenzoyl)piperidin-3-yl]methylurea
CID 61109976
1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 81117704
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
[1-(4-amino-2-chlorobenzoyl)piperidin-3-yl]methylurea
CID 61109975
[1-(3-amino-4-methylbenzoyl)piperidin-3-yl]methylurea
CID 60964314
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
[1-(2,6-dichloropyridine-3-carbonyl)piperidin-3-yl]methylurea
CID 106993329
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025
N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide
CID 52861399

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea?
The IUPAC name of [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea (CID 80973642) is [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea.
What is the SMILES notation for [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea?
The canonical SMILES for [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea is Cc1ccc(Br)c(C(=O)N2CCCC(CNC(N)=O)C2)c1.
What is the InChIKey of [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea?
The InChIKey is ARWNSUDYSJZEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-10-4-5-13(16)12(7-10)14(20)19-6-2-3-11(9-19)8-18-15(17)21/h4-5,7,11H,2-3,6,8-9H2,1H3,(H3,17,18,21).
What are the key properties of [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea?
[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea has a molecular weight of 354.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea is sourced from PubChem (CID 80973642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).