1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea

C22H26BrN3O2 — CID 60545775

IUPAC1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(C(=O)c2ccc(NC(=O)N(C)Cc3ccccc3Br)cc2)CC1
InChIInChI=1S/C22H26BrN3O2/c1-16-11-13-26(14-12-16)21(27)17-7-9-19(10-8-17)24-22(28)25(2)15-18-5-3-4-6-20(18)23/h3-10,16H,11-15H2,1-2H3,(H,24,28)
InChIKeyIRJPGZQTHGAQMI-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.99
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea

1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea (PubChem CID 60545775) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
PubChem CID60545775
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(C(=O)c2ccc(NC(=O)N(C)Cc3ccccc3Br)cc2)CC1
InChIInChI=1S/C22H26BrN3O2/c1-16-11-13-26(14-12-16)21(27)17-7-9-19(10-8-17)24-22(28)25(2)15-18-5-3-4-6-20(18)23/h3-10,16H,11-15H2,1-2H3,(H,24,28)
InChIKeyIRJPGZQTHGAQMI-UHFFFAOYSA-N
XLogP4.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzoyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 60546042
1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(2-morpholin-4-ylethyl)phenyl]urea
CID 60545648
2-(4-bromoanilino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54811108
1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
CID 47326206
2-[cyclohexyl(methyl)amino]-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54817465
1-methyl-1-(pyridin-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47490267
(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 52506416
2-chloro-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17179593
2-(3-bromoanilino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54840399
(2S)-2-amino-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 119301656
2-(3,5-dimethylanilino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54813209
[4-[(2-bromophenoxy)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 3448766

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea (CID 60545775) is 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea is CC1CCN(C(=O)c2ccc(NC(=O)N(C)Cc3ccccc3Br)cc2)CC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea?
The InChIKey is IRJPGZQTHGAQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-16-11-13-26(14-12-16)21(27)17-7-9-19(10-8-17)24-22(28)25(2)15-18-5-3-4-6-20(18)23/h3-10,16H,11-15H2,1-2H3,(H,24,28).
What are the key properties of 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea?
1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea has a molecular weight of 444.37 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 60545775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).