1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea

C27H38N4O2 — CID 71017736

IUPAC1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCc1cccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIInChI=1S/C27H38N4O2/c1-20(2)33-26-10-5-4-9-25(26)31-17-15-30(16-18-31)24-13-11-22(12-14-24)28-27(32)29-23-8-6-7-21(3)19-23/h4-10,19-20,22,24H,11-18H2,1-3H3,(H2,28,29,32)
InChIKeyVKIIDFQEDDJAJI-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.04
Rot. Bonds6

About 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea

1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea (PubChem CID 71017736) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
PubChem CID71017736
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCc1cccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIInChI=1S/C27H38N4O2/c1-20(2)33-26-10-5-4-9-25(26)31-17-15-30(16-18-31)24-13-11-22(12-14-24)28-27(32)29-23-8-6-7-21(3)19-23/h4-10,19-20,22,24H,11-18H2,1-3H3,(H2,28,29,32)
InChIKeyVKIIDFQEDDJAJI-UHFFFAOYSA-N
XLogP5.04
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea (CID 71017736) is 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea is Cc1cccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The InChIKey is VKIIDFQEDDJAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-20(2)33-26-10-5-4-9-25(26)31-17-15-30(16-18-31)24-13-11-22(12-14-24)28-27(32)29-23-8-6-7-21(3)19-23/h4-10,19-20,22,24H,11-18H2,1-3H3,(H2,28,29,32).
What are the key properties of 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea has a molecular weight of 450.63 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea is sourced from PubChem (CID 71017736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).