3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea

C17H25ClN2O3 — CID 110012767

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
SMILESCOc1ccc(CNC(=O)N(C)CC2CCCCC2O)cc1Cl
InChIInChI=1S/C17H25ClN2O3/c1-20(11-13-5-3-4-6-15(13)21)17(22)19-10-12-7-8-16(23-2)14(18)9-12/h7-9,13,15,21H,3-6,10-11H2,1-2H3,(H,19,22)
InChIKeyHASSFLWSUDVHGZ-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.04
Rot. Bonds5

About 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea

3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea (PubChem CID 110012767) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
PubChem CID110012767
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
SMILESCOc1ccc(CNC(=O)N(C)CC2CCCCC2O)cc1Cl
InChIInChI=1S/C17H25ClN2O3/c1-20(11-13-5-3-4-6-15(13)21)17(22)19-10-12-7-8-16(23-2)14(18)9-12/h7-9,13,15,21H,3-6,10-11H2,1-2H3,(H,19,22)
InChIKeyHASSFLWSUDVHGZ-UHFFFAOYSA-N
XLogP3.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-hydroxycyclohexyl)methyl]-3-[(3-methoxy-5-methylphenyl)methyl]-1-methylurea
CID 110012782
3-[(6-chloro-3-pyridinyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397875
5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methoxy-N-methylbenzamide
CID 110003382
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea
CID 86784691
1-(cyclopentylmethyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylurea
CID 86869175
1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 97326930
N-[(2-hydroxycyclohexyl)methyl]-2-(3-methoxy-4-methylphenyl)-N-methylacetamide
CID 110003368
3-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398867
3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397574
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[(4-methyl-2-propan-2-yloxyphenyl)methyl]urea
CID 109398837
3-[(2,5-difluorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398607
3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000764

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea (CID 110012767) is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea is COc1ccc(CNC(=O)N(C)CC2CCCCC2O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
The InChIKey is HASSFLWSUDVHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-20(11-13-5-3-4-6-15(13)21)17(22)19-10-12-7-8-16(23-2)14(18)9-12/h7-9,13,15,21H,3-6,10-11H2,1-2H3,(H,19,22).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea has a molecular weight of 340.85 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea is sourced from PubChem (CID 110012767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).