1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea

C23H36N4O2 — CID 30345483

IUPAC1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
SMILESCc1ccccc1CN1CCN(C(=O)CCCNC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C23H36N4O2/c1-19-8-5-6-9-20(19)18-26-14-16-27(17-15-26)22(28)12-7-13-24-23(29)25-21-10-3-2-4-11-21/h5-6,8-9,21H,2-4,7,10-18H2,1H3,(H2,24,25,29)
InChIKeyOVTMWIAFZUFUHR-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.05
Rot. Bonds7

About 1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea

1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea (PubChem CID 30345483) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
PubChem CID30345483
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
SMILESCc1ccccc1CN1CCN(C(=O)CCCNC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C23H36N4O2/c1-19-8-5-6-9-20(19)18-26-14-16-27(17-15-26)22(28)12-7-13-24-23(29)25-21-10-3-2-4-11-21/h5-6,8-9,21H,2-4,7,10-18H2,1H3,(H2,24,25,29)
InChIKeyOVTMWIAFZUFUHR-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-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 33127964
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CID 30649050
1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
CID 16621685
[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]urea
CID 9162651
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9257137
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
N-cyclopentyl-4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810952
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 55724164
1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614916
1-(2-ethyl-2-hydroxybutyl)-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea
CID 110910101

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea (CID 30345483) is 1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea is Cc1ccccc1CN1CCN(C(=O)CCCNC(=O)NC2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea?
The InChIKey is OVTMWIAFZUFUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-19-8-5-6-9-20(19)18-26-14-16-27(17-15-26)22(28)12-7-13-24-23(29)25-21-10-3-2-4-11-21/h5-6,8-9,21H,2-4,7,10-18H2,1H3,(H2,24,25,29).
What are the key properties of 1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea?
1-cyclohexyl-3-[4-[4-[(2-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-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea is sourced from PubChem (CID 30345483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).