1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea

C16H22ClFN2O2 — CID 111505263

IUPAC1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea
SMILESCC(NC(=O)NCC1CCCC(O)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H22ClFN2O2/c1-10(12-5-6-15(18)14(17)8-12)20-16(22)19-9-11-3-2-4-13(21)7-11/h5-6,8,10-11,13,21H,2-4,7,9H2,1H3,(H2,19,20,22)
InChIKeyTXQIPACBGWZCTD-UHFFFAOYSA-N
MW328.81 g/mol
LogP3.39
Rot. Bonds4

About 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea

1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea (PubChem CID 111505263) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea
PubChem CID111505263
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea
SMILESCC(NC(=O)NCC1CCCC(O)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H22ClFN2O2/c1-10(12-5-6-15(18)14(17)8-12)20-16(22)19-9-11-3-2-4-13(21)7-11/h5-6,8,10-11,13,21H,2-4,7,9H2,1H3,(H2,19,20,22)
InChIKeyTXQIPACBGWZCTD-UHFFFAOYSA-N
XLogP3.39
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,4-difluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111503713
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99843267
1-(cyclobutylmethyl)-3-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]urea
CID 71990646
1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111504113
1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111505700
4-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691203
1-(2-fluoro-5-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111473171
1-(2-chloro-4-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472842
N'-(4-chloro-2-fluorophenyl)-N-[(3-hydroxycyclohexyl)methyl]oxamide
CID 111490664
(2S,4S)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120625124
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111506164

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea (CID 111505263) is 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea is CC(NC(=O)NCC1CCCC(O)C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea?
The InChIKey is TXQIPACBGWZCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-10(12-5-6-15(18)14(17)8-12)20-16(22)19-9-11-3-2-4-13(21)7-11/h5-6,8,10-11,13,21H,2-4,7,9H2,1H3,(H2,19,20,22).
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea?
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea has a molecular weight of 328.81 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 111505263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).