1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C20H31N3O2 — CID 110809465

IUPAC1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)15-18(24)22-11-6-12-23(14-13-22)19(25)16-7-9-17(10-8-16)21(4)5/h7-10H,6,11-15H2,1-5H3
InChIKeyCCJIYOCYDHNVRZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.86
Rot. Bonds3

About 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110809465) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110809465
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)15-18(24)22-11-6-12-23(14-13-22)19(25)16-7-9-17(10-8-16)21(4)5/h7-10H,6,11-15H2,1-5H3
InChIKeyCCJIYOCYDHNVRZ-UHFFFAOYSA-N
XLogP2.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798419
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487
1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666244
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816426
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 43251681
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110804003
[4-(dimethylamino)phenyl]-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108547222
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 110365210
[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108547591

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 110809465) is 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is CN(C)c1ccc(C(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is CCJIYOCYDHNVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,3)15-18(24)22-11-6-12-23(14-13-22)19(25)16-7-9-17(10-8-16)21(4)5/h7-10H,6,11-15H2,1-5H3.
What are the key properties of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 345.49 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110809465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).