3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea

C17H25BrN2O — CID 112831842

IUPAC3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea
SMILESCC(NC(=O)N(C)CC1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-13(15-8-10-16(18)11-9-15)19-17(21)20(2)12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H,19,21)
InChIKeyPKNFLLWVIFDENF-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.73
Rot. Bonds4

About 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea

3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea (PubChem CID 112831842) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea
PubChem CID112831842
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea
SMILESCC(NC(=O)N(C)CC1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-13(15-8-10-16(18)11-9-15)19-17(21)20(2)12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H,19,21)
InChIKeyPKNFLLWVIFDENF-UHFFFAOYSA-N
XLogP4.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 122150742
1-(cyclopentylmethyl)-3-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-methylurea
CID 51128627
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclooctylazanium
CID 9265234
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-4-ylethyl)urea
CID 75483877
1-(cyclobutylmethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]-1-methylurea
CID 62854786
(1S)-1-(4-bromophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81355288
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
CID 94861140
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129
(1R)-1-(4-bromophenyl)-N-(2-cyclohexylethyl)ethanamine
CID 81354090
N-[1-(4-bromophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119753177
N-[4-[(1R)-1-[[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamoyl]amino]ethyl]phenyl]propanamide
CID 95598590
N-[1-(4-bromophenyl)ethyl]-2-[methyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106613634

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea?
The IUPAC name of 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea (CID 112831842) is 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea?
The canonical SMILES for 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea is CC(NC(=O)N(C)CC1CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea?
The InChIKey is PKNFLLWVIFDENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-13(15-8-10-16(18)11-9-15)19-17(21)20(2)12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H,19,21).
What are the key properties of 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea?
3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea has a molecular weight of 353.30 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea is sourced from PubChem (CID 112831842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).