1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea

C25H38N4O3 — CID 42707735

IUPAC1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
SMILESCCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(C(=O)C2CCCCC2)C(C)C1
InChIInChI=1S/C25H38N4O3/c1-4-18(2)22(27-25(32)26-21-13-9-6-10-14-21)24(31)28-15-16-29(19(3)17-28)23(30)20-11-7-5-8-12-20/h6,9-10,13-14,18-20,22H,4-5,7-8,11-12,15-17H2,1-3H3,(H2,26,27,32)
InChIKeyFFTUVSYGWITUDS-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.86
Rot. Bonds6

About 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea

1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea (PubChem CID 42707735) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
PubChem CID42707735
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
SMILESCCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(C(=O)C2CCCCC2)C(C)C1
InChIInChI=1S/C25H38N4O3/c1-4-18(2)22(27-25(32)26-21-13-9-6-10-14-21)24(31)28-15-16-29(19(3)17-28)23(30)20-11-7-5-8-12-20/h6,9-10,13-14,18-20,22H,4-5,7-8,11-12,15-17H2,1-3H3,(H2,26,27,32)
InChIKeyFFTUVSYGWITUDS-UHFFFAOYSA-N
XLogP3.86
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea
CID 42707743
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
CID 42706642
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]cyclopentanecarboxamide
CID 42707760
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710442
4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea
CID 42706583
N-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-cyclopentylpropanamide
CID 134089906
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42706587
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 42707755

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea?
The IUPAC name of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea (CID 42707735) is 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea is CCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(C(=O)C2CCCCC2)C(C)C1.
What is the InChIKey of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea?
The InChIKey is FFTUVSYGWITUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-4-18(2)22(27-25(32)26-21-13-9-6-10-14-21)24(31)28-15-16-29(19(3)17-28)23(30)20-11-7-5-8-12-20/h6,9-10,13-14,18-20,22H,4-5,7-8,11-12,15-17H2,1-3H3,(H2,26,27,32).
What are the key properties of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea?
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea has a molecular weight of 442.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea is sourced from PubChem (CID 42707735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).