1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea

C22H29N3O — CID 3445678

IUPAC1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea
SMILESCc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccccn2)cc1C
InChIInChI=1S/C22H29N3O/c1-16-12-13-19(15-17(16)2)24-22(26)25(20-9-5-4-6-10-20)18(3)21-11-7-8-14-23-21/h7-8,11-15,18,20H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyZCTJBNDGKIFQCR-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.63
Rot. Bonds4

About 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea

1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea (PubChem CID 3445678) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea
PubChem CID3445678
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea
SMILESCc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccccn2)cc1C
InChIInChI=1S/C22H29N3O/c1-16-12-13-19(15-17(16)2)24-22(26)25(20-9-5-4-6-10-20)18(3)21-11-7-8-14-23-21/h7-8,11-15,18,20H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyZCTJBNDGKIFQCR-UHFFFAOYSA-N
XLogP5.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea?
The IUPAC name of 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea (CID 3445678) is 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea is Cc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccccn2)cc1C.
What is the InChIKey of 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea?
The InChIKey is ZCTJBNDGKIFQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-16-12-13-19(15-17(16)2)24-22(26)25(20-9-5-4-6-10-20)18(3)21-11-7-8-14-23-21/h7-8,11-15,18,20H,4-6,9-10H2,1-3H3,(H,24,26).
What are the key properties of 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea?
1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea has a molecular weight of 351.49 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-2-ylethyl)urea is sourced from PubChem (CID 3445678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).