3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea

C16H23ClN2O2 — CID 75386049

IUPAC3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
SMILESCN(C(=O)NCc1cccc(Cl)c1)C1CCC(CO)CC1
InChIInChI=1S/C16H23ClN2O2/c1-19(15-7-5-12(11-20)6-8-15)16(21)18-10-13-3-2-4-14(17)9-13/h2-4,9,12,15,20H,5-8,10-11H2,1H3,(H,18,21)
InChIKeyKVBBIVHPBHSBHM-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.03
Rot. Bonds4

About 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea

3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea (PubChem CID 75386049) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
PubChem CID75386049
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
SMILESCN(C(=O)NCc1cccc(Cl)c1)C1CCC(CO)CC1
InChIInChI=1S/C16H23ClN2O2/c1-19(15-7-5-12(11-20)6-8-15)16(21)18-10-13-3-2-4-14(17)9-13/h2-4,9,12,15,20H,5-8,10-11H2,1H3,(H,18,21)
InChIKeyKVBBIVHPBHSBHM-UHFFFAOYSA-N
XLogP3.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884
1-cyclohexyl-1-methyl-3-[(3-methylphenyl)methyl]urea
CID 108898085
3-[(3-chlorophenyl)methyl]-1-methyl-1-phenylurea
CID 110301228
4-[(3-chlorophenyl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266331
3-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-1-cyclopropyl-1-methylurea
CID 95969088
3-[(3-chlorophenyl)methyl]-1,1-bis(2-hydroxyethyl)urea
CID 108898653
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979
1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea
CID 110301221
3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108898708
N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 16769351
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea (CID 75386049) is 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea is CN(C(=O)NCc1cccc(Cl)c1)C1CCC(CO)CC1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
The InChIKey is KVBBIVHPBHSBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-19(15-7-5-12(11-20)6-8-15)16(21)18-10-13-3-2-4-14(17)9-13/h2-4,9,12,15,20H,5-8,10-11H2,1H3,(H,18,21).
What are the key properties of 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea has a molecular weight of 310.82 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea is sourced from PubChem (CID 75386049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).