1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea

C18H28N2O3 — CID 111630375

IUPAC1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea
SMILESCCC(NC(=O)NC1CCCCC1CO)c1ccc(OC)cc1
InChIInChI=1S/C18H28N2O3/c1-3-16(13-8-10-15(23-2)11-9-13)19-18(22)20-17-7-5-4-6-14(17)12-21/h8-11,14,16-17,21H,3-7,12H2,1-2H3,(H2,19,20,22)
InChIKeyBJKSWDXFMZSFTM-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.00
Rot. Bonds6

About 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea

1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea (PubChem CID 111630375) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea
PubChem CID111630375
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea
SMILESCCC(NC(=O)NC1CCCCC1CO)c1ccc(OC)cc1
InChIInChI=1S/C18H28N2O3/c1-3-16(13-8-10-15(23-2)11-9-13)19-18(22)20-17-7-5-4-6-14(17)12-21/h8-11,14,16-17,21H,3-7,12H2,1-2H3,(H2,19,20,22)
InChIKeyBJKSWDXFMZSFTM-UHFFFAOYSA-N
XLogP3.00
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea (CID 111630375) is 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea is CCC(NC(=O)NC1CCCCC1CO)c1ccc(OC)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea?
The InChIKey is BJKSWDXFMZSFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-3-16(13-8-10-15(23-2)11-9-13)19-18(22)20-17-7-5-4-6-14(17)12-21/h8-11,14,16-17,21H,3-7,12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea?
1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea has a molecular weight of 320.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methoxyphenyl)propyl]urea is sourced from PubChem (CID 111630375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).