1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea

C15H25N3O — CID 115270228

IUPAC1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)C1CCC(C#N)CC1
InChIInChI=1S/C15H25N3O/c1-18(14-9-7-12(11-16)8-10-14)15(19)17-13-5-3-2-4-6-13/h12-14H,2-10H2,1H3,(H,17,19)
InChIKeyZZCPKLQPNVDXLF-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.04
Rot. Bonds2

About 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea

1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea (PubChem CID 115270228) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea.

Molecular Properties

Compound Name1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea
PubChem CID115270228
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)C1CCC(C#N)CC1
InChIInChI=1S/C15H25N3O/c1-18(14-9-7-12(11-16)8-10-14)15(19)17-13-5-3-2-4-6-13/h12-14H,2-10H2,1H3,(H,17,19)
InChIKeyZZCPKLQPNVDXLF-UHFFFAOYSA-N
XLogP3.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea?
The IUPAC name of 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea (CID 115270228) is 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea.
What is the SMILES notation for 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea?
The canonical SMILES for 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea is CN(C(=O)NC1CCCCC1)C1CCC(C#N)CC1.
What is the InChIKey of 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea?
The InChIKey is ZZCPKLQPNVDXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-18(14-9-7-12(11-16)8-10-14)15(19)17-13-5-3-2-4-6-13/h12-14H,2-10H2,1H3,(H,17,19).
What are the key properties of 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea?
1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea has a molecular weight of 263.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanocyclohexyl)-3-cyclohexyl-1-methylurea is sourced from PubChem (CID 115270228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).