1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea

C24H32N4O2 — CID 55461022

IUPAC1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32N4O2/c1-19(2)22(26-24(30)25-21-12-7-4-8-13-21)23(29)28-15-9-14-27(16-17-28)18-20-10-5-3-6-11-20/h3-8,10-13,19,22H,9,14-18H2,1-2H3,(H2,25,26,30)
InChIKeyFPTLMSCYDUWYMN-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.57
Rot. Bonds6

About 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea

1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea (PubChem CID 55461022) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
PubChem CID55461022
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32N4O2/c1-19(2)22(26-24(30)25-21-12-7-4-8-13-21)23(29)28-15-9-14-27(16-17-28)18-20-10-5-3-6-11-20/h3-8,10-13,19,22H,9,14-18H2,1-2H3,(H2,25,26,30)
InChIKeyFPTLMSCYDUWYMN-UHFFFAOYSA-N
XLogP3.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea with MolForge

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Related Compounds

[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 43042153
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617015
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea
CID 42704799
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The IUPAC name of 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea (CID 55461022) is 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea is CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The InChIKey is FPTLMSCYDUWYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-19(2)22(26-24(30)25-21-12-7-4-8-13-21)23(29)28-15-9-14-27(16-17-28)18-20-10-5-3-6-11-20/h3-8,10-13,19,22H,9,14-18H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea has a molecular weight of 408.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea is sourced from PubChem (CID 55461022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).