1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea

C25H38N4O4 — CID 42706642

IUPAC1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC(C(=O)N2CCN(C(=O)C3CCCCC3)C(C)C2)C(C)C)cc1
InChIInChI=1S/C25H38N4O4/c1-17(2)22(27-25(32)26-20-10-12-21(33-4)13-11-20)24(31)28-14-15-29(18(3)16-28)23(30)19-8-6-5-7-9-19/h10-13,17-19,22H,5-9,14-16H2,1-4H3,(H2,26,27,32)
InChIKeyAVBAUBDDYWXWGQ-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.48
Rot. Bonds6

About 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea

1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 42706642) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID42706642
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC(C(=O)N2CCN(C(=O)C3CCCCC3)C(C)C2)C(C)C)cc1
InChIInChI=1S/C25H38N4O4/c1-17(2)22(27-25(32)26-20-10-12-21(33-4)13-11-20)24(31)28-14-15-29(18(3)16-28)23(30)19-8-6-5-7-9-19/h10-13,17-19,22H,5-9,14-16H2,1-4H3,(H2,26,27,32)
InChIKeyAVBAUBDDYWXWGQ-UHFFFAOYSA-N
XLogP3.48
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-oxobutan-2-yl]-3-(3-methylphenyl)urea
CID 42706583
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
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-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699
1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42708578
[(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium
CID 6941297
4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]cyclopentanecarboxamide
CID 42707760

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea (CID 42706642) is 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NC(C(=O)N2CCN(C(=O)C3CCCCC3)C(C)C2)C(C)C)cc1.
What is the InChIKey of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is AVBAUBDDYWXWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-17(2)22(27-25(32)26-20-10-12-21(33-4)13-11-20)24(31)28-14-15-29(18(3)16-28)23(30)19-8-6-5-7-9-19/h10-13,17-19,22H,5-9,14-16H2,1-4H3,(H2,26,27,32).
What are the key properties of 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea?
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 458.60 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 42706642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).