1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea

C22H32N4O3 — CID 55566978

IUPAC1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C22H32N4O3/c1-16(2)19(24-22(29)23-18-10-4-3-5-11-18)21(28)26-14-12-25(13-15-26)20(27)17-8-6-7-9-17/h3-5,10-11,16-17,19H,6-9,12-15H2,1-2H3,(H2,23,24,29)
InChIKeyQEAJSEMZKCVQTQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.69
Rot. Bonds5

About 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea

1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea (PubChem CID 55566978) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
PubChem CID55566978
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C22H32N4O3/c1-16(2)19(24-22(29)23-18-10-4-3-5-11-18)21(28)26-14-12-25(13-15-26)20(27)17-8-6-7-9-17/h3-5,10-11,16-17,19H,6-9,12-15H2,1-2H3,(H2,23,24,29)
InChIKeyQEAJSEMZKCVQTQ-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617015
1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
CID 55685241
1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 98613367
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
1-[(2R)-1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95782465
1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95782466
1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 42698489
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
CID 42706642
1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 42698490
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea
CID 42706583

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The IUPAC name of 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea (CID 55566978) is 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea is CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The InChIKey is QEAJSEMZKCVQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-16(2)19(24-22(29)23-18-10-4-3-5-11-18)21(28)26-14-12-25(13-15-26)20(27)17-8-6-7-9-17/h3-5,10-11,16-17,19H,6-9,12-15H2,1-2H3,(H2,23,24,29).
What are the key properties of 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea has a molecular weight of 400.52 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea is sourced from PubChem (CID 55566978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).