1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone

C19H22N2O2 — CID 134061666

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C19H22N2O2/c1-15(22)20-9-4-10-21(12-11-20)19(23)14-16-7-8-17-5-2-3-6-18(17)13-16/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyGBTOUBDXQAXFNV-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.46
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone (PubChem CID 134061666) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
PubChem CID134061666
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C19H22N2O2/c1-15(22)20-9-4-10-21(12-11-20)19(23)14-16-7-8-17-5-2-3-6-18(17)13-16/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyGBTOUBDXQAXFNV-UHFFFAOYSA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-naphthalen-2-ylethanone
CID 51161828
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 48873820
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
1-(3-aminopiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 61297397
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990769
1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 91792475
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 80659130
1-[4-(methylaminomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone;hydrochloride
CID 119542656

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone (CID 134061666) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone is CC(=O)N1CCCN(C(=O)Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone?
The InChIKey is GBTOUBDXQAXFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-15(22)20-9-4-10-21(12-11-20)19(23)14-16-7-8-17-5-2-3-6-18(17)13-16/h2-3,5-8,13H,4,9-12,14H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone has a molecular weight of 310.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone is sourced from PubChem (CID 134061666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).