1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea

C25H38N4O3 — CID 55685241

IUPAC1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C25H38N4O3/c1-19(2)22(27-25(32)26-18-20-10-6-5-7-11-20)24(31)29-16-12-21(13-17-29)23(30)28-14-8-3-4-9-15-28/h5-7,10-11,19,21-22H,3-4,8-9,12-18H2,1-2H3,(H2,26,27,32)
InChIKeyWFNDHIYNMSOEFT-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.15
Rot. Bonds6

About 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea

1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea (PubChem CID 55685241) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea.

Molecular Properties

Compound Name1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
PubChem CID55685241
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C25H38N4O3/c1-19(2)22(27-25(32)26-18-20-10-6-5-7-11-20)24(31)29-16-12-21(13-17-29)23(30)28-14-8-3-4-9-15-28/h5-7,10-11,19,21-22H,3-4,8-9,12-18H2,1-2H3,(H2,26,27,32)
InChIKeyWFNDHIYNMSOEFT-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55992027
1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
CID 119637387
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride
CID 119663275
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119166665
1-benzyl-3-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]urea
CID 110354058
N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31611312
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
CID 67299403

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea?
The IUPAC name of 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea (CID 55685241) is 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea.
What is the SMILES notation for 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea?
The canonical SMILES for 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea is CC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea?
The InChIKey is WFNDHIYNMSOEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-19(2)22(27-25(32)26-18-20-10-6-5-7-11-20)24(31)29-16-12-21(13-17-29)23(30)28-14-8-3-4-9-15-28/h5-7,10-11,19,21-22H,3-4,8-9,12-18H2,1-2H3,(H2,26,27,32).
What are the key properties of 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea?
1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea has a molecular weight of 442.60 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea is sourced from PubChem (CID 55685241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).