1-(azepan-4-yl)-3-cyclohexyl-1-methylurea

C14H27N3O — CID 107172653

IUPAC1-(azepan-4-yl)-3-cyclohexyl-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)C1CCCNCC1
InChIInChI=1S/C14H27N3O/c1-17(13-8-5-10-15-11-9-13)14(18)16-12-6-3-2-4-7-12/h12-13,15H,2-11H2,1H3,(H,16,18)
InChIKeyOVTROQDJGKREBI-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.10
Rot. Bonds2

About 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea

1-(azepan-4-yl)-3-cyclohexyl-1-methylurea (PubChem CID 107172653) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea.

Molecular Properties

Compound Name1-(azepan-4-yl)-3-cyclohexyl-1-methylurea
PubChem CID107172653
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name1-(azepan-4-yl)-3-cyclohexyl-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)C1CCCNCC1
InChIInChI=1S/C14H27N3O/c1-17(13-8-5-10-15-11-9-13)14(18)16-12-6-3-2-4-7-12/h12-13,15H,2-11H2,1H3,(H,16,18)
InChIKeyOVTROQDJGKREBI-UHFFFAOYSA-N
XLogP2.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 47240964
1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea
CID 115270228
N-cyclohexyl-2-[methyl(piperidin-3-yl)amino]acetamide
CID 63644075
2-[azepan-4-yl(methyl)amino]-N-(cyclopropylcarbamoyl)acetamide
CID 104979591
1-cyclohexyl-1-piperidin-4-yl-3-propan-2-ylurea
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3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea?
The IUPAC name of 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea (CID 107172653) is 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea.
What is the SMILES notation for 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea?
The canonical SMILES for 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea is CN(C(=O)NC1CCCCC1)C1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea?
The InChIKey is OVTROQDJGKREBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-17(13-8-5-10-15-11-9-13)14(18)16-12-6-3-2-4-7-12/h12-13,15H,2-11H2,1H3,(H,16,18).
What are the key properties of 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea?
1-(azepan-4-yl)-3-cyclohexyl-1-methylurea has a molecular weight of 253.39 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)-3-cyclohexyl-1-methylurea is sourced from PubChem (CID 107172653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).