1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea

C23H36N4O2 — CID 33127964

IUPAC1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
SMILESCc1cccc(CN2CCN(C(=O)CCCNC(=O)NC3CCCCC3)CC2)c1
InChIInChI=1S/C23H36N4O2/c1-19-7-5-8-20(17-19)18-26-13-15-27(16-14-26)22(28)11-6-12-24-23(29)25-21-9-3-2-4-10-21/h5,7-8,17,21H,2-4,6,9-16,18H2,1H3,(H2,24,25,29)
InChIKeyVUOQSBXOMFXECF-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.05
Rot. Bonds7

About 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea

1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea (PubChem CID 33127964) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
PubChem CID33127964
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
SMILESCc1cccc(CN2CCN(C(=O)CCCNC(=O)NC3CCCCC3)CC2)c1
InChIInChI=1S/C23H36N4O2/c1-19-7-5-8-20(17-19)18-26-13-15-27(16-14-26)22(28)11-6-12-24-23(29)25-21-9-3-2-4-10-21/h5,7-8,17,21H,2-4,6,9-16,18H2,1H3,(H2,24,25,29)
InChIKeyVUOQSBXOMFXECF-UHFFFAOYSA-N
XLogP3.05
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 30345483
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 9450619
1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
CID 16621685
N-cyclopentyl-4-[3-(3-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810944
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173
1-(4-hydroxycyclohexyl)-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]urea
CID 110892524
1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614916
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119919292
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 55724164

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea (CID 33127964) is 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea is Cc1cccc(CN2CCN(C(=O)CCCNC(=O)NC3CCCCC3)CC2)c1.
What is the InChIKey of 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea?
The InChIKey is VUOQSBXOMFXECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-19-7-5-8-20(17-19)18-26-13-15-27(16-14-26)22(28)11-6-12-24-23(29)25-21-9-3-2-4-10-21/h5,7-8,17,21H,2-4,6,9-16,18H2,1H3,(H2,24,25,29).
What are the key properties of 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea?
1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea has a molecular weight of 400.57 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea is sourced from PubChem (CID 33127964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).