1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea

C27H42N4O3 — CID 42707743

IUPAC1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea
SMILESCCC(C)C(NC(=O)Nc1c(C)cccc1C)C(=O)N1CCN(C(=O)C2CCCCC2)C(C)C1
InChIInChI=1S/C27H42N4O3/c1-6-18(2)24(29-27(34)28-23-19(3)11-10-12-20(23)4)26(33)30-15-16-31(21(5)17-30)25(32)22-13-8-7-9-14-22/h10-12,18,21-22,24H,6-9,13-17H2,1-5H3,(H2,28,29,34)
InChIKeyAEDYWXYPLWZRLF-UHFFFAOYSA-N
MW470.66 g/mol
LogP4.48
Rot. Bonds6

About 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea

1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea (PubChem CID 42707743) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea
PubChem CID42707743
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea
SMILESCCC(C)C(NC(=O)Nc1c(C)cccc1C)C(=O)N1CCN(C(=O)C2CCCCC2)C(C)C1
InChIInChI=1S/C27H42N4O3/c1-6-18(2)24(29-27(34)28-23-19(3)11-10-12-20(23)4)26(33)30-15-16-31(21(5)17-30)25(32)22-13-8-7-9-14-22/h10-12,18,21-22,24H,6-9,13-17H2,1-5H3,(H2,28,29,34)
InChIKeyAEDYWXYPLWZRLF-UHFFFAOYSA-N
XLogP4.48
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]cyclopentanecarboxamide
CID 42707760
N-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-cyclopentylpropanamide
CID 134089906
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
CID 42706642
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea
CID 42706583
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710442
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 42707755
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-fluorophenyl)urea
CID 42706587
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706571
4-[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 42724981

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea (CID 42707743) is 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea is CCC(C)C(NC(=O)Nc1c(C)cccc1C)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-(2,6-dimethylphenyl)urea?
The InChIKey is AEDYWXYPLWZRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-6-18(2)24(29-27(34)28-23-19(3)11-10-12-20(23)4)26(33)30-15-16-31(21(5)17-30)25(32)22-13-8-7-9-14-22/h10-12,18,21-22,24H,6-9,13-17H2,1-5H3,(H2,28,29,34).
What are the key properties of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea?
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 470.66 g/mol, XLogP of 4.48, 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-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 42707743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).