1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone

C15H20N2O2 — CID 44603156

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H20N2O2/c1-13(18)16-8-5-9-17(11-10-16)15(19)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3
InChIKeyXRMRXCAIFRFTCI-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.31
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone (PubChem CID 44603156) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
PubChem CID44603156
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H20N2O2/c1-13(18)16-8-5-9-17(11-10-16)15(19)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3
InChIKeyXRMRXCAIFRFTCI-UHFFFAOYSA-N
XLogP1.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990769
1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
CID 134061666
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558
4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone (CID 44603156) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone is CC(=O)N1CCCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone?
The InChIKey is XRMRXCAIFRFTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-13(18)16-8-5-9-17(11-10-16)15(19)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone has a molecular weight of 260.34 g/mol, XLogP of 1.31, 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-phenylethanone is sourced from PubChem (CID 44603156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).