3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea

C20H29N3O — CID 2328289

IUPAC3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
SMILESCc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1
InChIInChI=1S/C20H29N3O/c1-16-11-13-18(14-12-16)23(19-10-6-3-7-15-21-19)20(24)22-17-8-4-2-5-9-17/h11-14,17H,2-10,15H2,1H3,(H,22,24)
InChIKeyRSWUCIIWNFGHRO-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.82
Rot. Bonds2

About 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea

3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea (PubChem CID 2328289) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
PubChem CID2328289
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
SMILESCc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1
InChIInChI=1S/C20H29N3O/c1-16-11-13-18(14-12-16)23(19-10-6-3-7-15-21-19)20(24)22-17-8-4-2-5-9-17/h11-14,17H,2-10,15H2,1H3,(H,22,24)
InChIKeyRSWUCIIWNFGHRO-UHFFFAOYSA-N
XLogP4.82
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The IUPAC name of 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea (CID 2328289) is 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea.
What is the SMILES notation for 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The canonical SMILES for 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea is Cc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The InChIKey is RSWUCIIWNFGHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-16-11-13-18(14-12-16)23(19-10-6-3-7-15-21-19)20(24)22-17-8-4-2-5-9-17/h11-14,17H,2-10,15H2,1H3,(H,22,24).
What are the key properties of 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea has a molecular weight of 327.47 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea is sourced from PubChem (CID 2328289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).