1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea

C27H37N3O — CID 19935061

IUPAC1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea
SMILESCc1cc(C)nc(NC(=O)N(Cc2ccccc2)C2CCC(C3CCCCC3)CC2)c1
InChIInChI=1S/C27H37N3O/c1-20-17-21(2)28-26(18-20)29-27(31)30(19-22-9-5-3-6-10-22)25-15-13-24(14-16-25)23-11-7-4-8-12-23/h3,5-6,9-10,17-18,23-25H,4,7-8,11-16,19H2,1-2H3,(H,28,29,31)
InChIKeyVMJWPBMANCHKEX-UHFFFAOYSA-N
MW419.61 g/mol
LogP6.87
Rot. Bonds5

About 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea

1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea (PubChem CID 19935061) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea
PubChem CID19935061
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea
SMILESCc1cc(C)nc(NC(=O)N(Cc2ccccc2)C2CCC(C3CCCCC3)CC2)c1
InChIInChI=1S/C27H37N3O/c1-20-17-21(2)28-26(18-20)29-27(31)30(19-22-9-5-3-6-10-22)25-15-13-24(14-16-25)23-11-7-4-8-12-23/h3,5-6,9-10,17-18,23-25H,4,7-8,11-16,19H2,1-2H3,(H,28,29,31)
InChIKeyVMJWPBMANCHKEX-UHFFFAOYSA-N
XLogP6.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea?
The IUPAC name of 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea (CID 19935061) is 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea.
What is the SMILES notation for 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea?
The canonical SMILES for 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea is Cc1cc(C)nc(NC(=O)N(Cc2ccccc2)C2CCC(C3CCCCC3)CC2)c1.
What is the InChIKey of 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea?
The InChIKey is VMJWPBMANCHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-20-17-21(2)28-26(18-20)29-27(31)30(19-22-9-5-3-6-10-22)25-15-13-24(14-16-25)23-11-7-4-8-12-23/h3,5-6,9-10,17-18,23-25H,4,7-8,11-16,19H2,1-2H3,(H,28,29,31).
What are the key properties of 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea?
1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea has a molecular weight of 419.61 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(4-cyclohexylcyclohexyl)-3-(4,6-dimethyl-2-pyridinyl)urea is sourced from PubChem (CID 19935061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).