1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea

C22H32N4O3 — CID 42706583

IUPAC1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C(=O)N2CCN(C(=O)C3CC3)C(C)C2)C(C)C)c1
InChIInChI=1S/C22H32N4O3/c1-14(2)19(24-22(29)23-18-7-5-6-15(3)12-18)21(28)25-10-11-26(16(4)13-25)20(27)17-8-9-17/h5-7,12,14,16-17,19H,8-11,13H2,1-4H3,(H2,23,24,29)
InChIKeySETCTBOIAIRCHF-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.61
Rot. Bonds5

About 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea

1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea (PubChem CID 42706583) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea
PubChem CID42706583
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C(=O)N2CCN(C(=O)C3CC3)C(C)C2)C(C)C)c1
InChIInChI=1S/C22H32N4O3/c1-14(2)19(24-22(29)23-18-7-5-6-15(3)12-18)21(28)25-10-11-26(16(4)13-25)20(27)17-8-9-17/h5-7,12,14,16-17,19H,8-11,13H2,1-4H3,(H2,23,24,29)
InChIKeySETCTBOIAIRCHF-UHFFFAOYSA-N
XLogP2.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.61
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-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42706587
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-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
CID 42706642
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea
CID 42707743
1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42708578
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706571
4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 42698489
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 42706572

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea (CID 42706583) is 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC(C(=O)N2CCN(C(=O)C3CC3)C(C)C2)C(C)C)c1.
What is the InChIKey of 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea?
The InChIKey is SETCTBOIAIRCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-14(2)19(24-22(29)23-18-7-5-6-15(3)12-18)21(28)25-10-11-26(16(4)13-25)20(27)17-8-9-17/h5-7,12,14,16-17,19H,8-11,13H2,1-4H3,(H2,23,24,29).
What are the key properties of 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea?
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea has a molecular weight of 400.52 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 42706583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).