1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C19H29N3O2 — CID 110807298

IUPAC1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)c1cccc(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)18(24)22-11-7-10-21(12-13-22)17(23)15-8-6-9-16(14-15)20(4)5/h6,8-9,14H,7,10-13H2,1-5H3
InChIKeySTAVJUUMGRFZIT-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.47
Rot. Bonds2

About 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110807298) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110807298
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)c1cccc(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)18(24)22-11-7-10-21(12-13-22)17(23)15-8-6-9-16(14-15)20(4)5/h6,8-9,14H,7,10-13H2,1-5H3
InChIKeySTAVJUUMGRFZIT-UHFFFAOYSA-N
XLogP2.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
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1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
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1-[4-(3-aminobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
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1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
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[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
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[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
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(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
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[4-(1-aminopropan-2-yl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
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[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110807298) is 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CN(C)c1cccc(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is STAVJUUMGRFZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(2,3)18(24)22-11-7-10-21(12-13-22)17(23)15-8-6-9-16(14-15)20(4)5/h6,8-9,14H,7,10-13H2,1-5H3.
What are the key properties of 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110807298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).