1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone

C16H23N3O2 — CID 106151021

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
SMILESCC(=O)N1CCCN(C(=O)C(N)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H23N3O2/c1-12-4-6-14(7-5-12)15(17)16(21)19-9-3-8-18(10-11-19)13(2)20/h4-7,15H,3,8-11,17H2,1-2H3
InChIKeyVZGUCIBGDOIROJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.08
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone (PubChem CID 106151021) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
PubChem CID106151021
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
SMILESCC(=O)N1CCCN(C(=O)C(N)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H23N3O2/c1-12-4-6-14(7-5-12)15(17)16(21)19-9-3-8-18(10-11-19)13(2)20/h4-7,15H,3,8-11,17H2,1-2H3
InChIKeyVZGUCIBGDOIROJ-UHFFFAOYSA-N
XLogP1.08
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride
CID 120666957
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
2-amino-2-(4-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 106151658
2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312078
2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668250
4-[2-amino-2-(4-methylphenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 120667255
2-amino-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120667526
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106151455
2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 120667940
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668182
1-[4-[2-amino-2-(4-methylphenyl)acetyl]piperazin-1-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 120667196

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone (CID 106151021) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone is CC(=O)N1CCCN(C(=O)C(N)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone?
The InChIKey is VZGUCIBGDOIROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-4-6-14(7-5-12)15(17)16(21)19-9-3-8-18(10-11-19)13(2)20/h4-7,15H,3,8-11,17H2,1-2H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone has a molecular weight of 289.38 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 106151021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).