3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one

C21H32N2O2 — CID 110799442

IUPAC3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCc1cccc(CCC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)c1
InChIInChI=1S/C21H32N2O2/c1-17-7-5-8-18(15-17)9-10-19(24)22-11-6-12-23(14-13-22)20(25)16-21(2,3)4/h5,7-8,15H,6,9-14,16H2,1-4H3
InChIKeyXTYLCUNIDLGILD-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.42
Rot. Bonds4

About 3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one

3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110799442) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID110799442
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCc1cccc(CCC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)c1
InChIInChI=1S/C21H32N2O2/c1-17-7-5-8-18(15-17)9-10-19(24)22-11-6-12-23(14-13-22)20(25)16-21(2,3)4/h5,7-8,15H,6,9-14,16H2,1-4H3
InChIKeyXTYLCUNIDLGILD-UHFFFAOYSA-N
XLogP3.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811784
N-tert-butyl-4-[3-(3-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810943
3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798897
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 110797482
3-methyl-1-[4-[3-(3-methylphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110817715
1-[3-(3-methylphenyl)propanoyl]piperidin-4-one
CID 55024615
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155528442
N-cyclopentyl-4-[3-(3-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810944
1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797745
4-methyl-1-[3-(3-methylphenyl)propanoyl]piperidine-4-carboxylic acid
CID 63123391
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methylphenyl)acetamide
CID 110822276

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one (CID 110799442) is 3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one is Cc1cccc(CCC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)c1.
What is the InChIKey of 3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is XTYLCUNIDLGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17-7-5-8-18(15-17)9-10-19(24)22-11-6-12-23(14-13-22)20(25)16-21(2,3)4/h5,7-8,15H,6,9-14,16H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 344.50 g/mol, XLogP of 3.42, 4 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-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110799442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).