3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

C21H32N2O2 — CID 110798419

IUPAC3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)c1ccc(C(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H32N2O2/c1-16(2)17-7-9-18(10-8-17)20(25)23-12-6-11-22(13-14-23)19(24)15-21(3,4)5/h7-10,16H,6,11-15H2,1-5H3
InChIKeyKSLJDUWBRJQMGL-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.92
Rot. Bonds3

About 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110798419) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110798419
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)c1ccc(C(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H32N2O2/c1-16(2)17-7-9-18(10-8-17)20(25)23-12-6-11-22(13-14-23)19(24)15-21(3,4)5/h7-10,16H,6,11-15H2,1-5H3
InChIKeyKSLJDUWBRJQMGL-UHFFFAOYSA-N
XLogP3.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809465
3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110804003
2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816466
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051023
1-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 110802073
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 38028139
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 110798419) is 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)c1ccc(C(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is KSLJDUWBRJQMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-16(2)17-7-9-18(10-8-17)20(25)23-12-6-11-22(13-14-23)19(24)15-21(3,4)5/h7-10,16H,6,11-15H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 344.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110798419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).