cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone

C21H30N2O2 — CID 110809297

IUPACcyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C21H30N2O2/c1-16(2)15-17-7-9-19(10-8-17)21(25)23-12-4-11-22(13-14-23)20(24)18-5-3-6-18/h7-10,16,18H,3-6,11-15H2,1-2H3
InChIKeyYRPTWNYIFNVHTM-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.36
Rot. Bonds4

About cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone (PubChem CID 110809297) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
PubChem CID110809297
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Namecyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C21H30N2O2/c1-16(2)15-17-7-9-19(10-8-17)21(25)23-12-4-11-22(13-14-23)20(24)18-5-3-6-18/h7-10,16,18H,3-6,11-15H2,1-2H3
InChIKeyYRPTWNYIFNVHTM-UHFFFAOYSA-N
XLogP3.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110806443
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
cyclobutyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809284
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 138378659
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone (CID 110809297) is cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone is CC(C)Cc1ccc(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1.
What is the InChIKey of cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is YRPTWNYIFNVHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-16(2)15-17-7-9-19(10-8-17)21(25)23-12-4-11-22(13-14-23)20(24)18-5-3-6-18/h7-10,16,18H,3-6,11-15H2,1-2H3.
What are the key properties of cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 342.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110809297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).