1-(2-methyliminoazepan-1-yl)propan-1-one

C10H18N2O — CID 89125246

IUPAC1-(2-methyliminoazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCCC/C1=N\C
InChIInChI=1S/C10H18N2O/c1-3-10(13)12-8-6-4-5-7-9(12)11-2/h3-8H2,1-2H3/b11-9+
InChIKeyDBEWHSSISFDDRQ-PKNBQFBNSA-N
MW182.27 g/mol
LogP1.83
Rot. Bonds1

About 1-(2-methyliminoazepan-1-yl)propan-1-one

1-(2-methyliminoazepan-1-yl)propan-1-one (PubChem CID 89125246) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(2-methyliminoazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methyliminoazepan-1-yl)propan-1-one
PubChem CID89125246
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-(2-methyliminoazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCCC/C1=N\C
InChIInChI=1S/C10H18N2O/c1-3-10(13)12-8-6-4-5-7-9(12)11-2/h3-8H2,1-2H3/b11-9+
InChIKeyDBEWHSSISFDDRQ-PKNBQFBNSA-N
XLogP1.83
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2H-Azepin-2-one, hexahydro-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-
CID 591990
1-(3,4,5,6-Tetrahydro-2H-azepin-7-yl)pyrrolidin-2-one
CID 13283136
1,8-Diazabicyclo[5.4.0]undec-7-en-11-one
CID 6424532
1-(2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone
CID 135042300
1-(2-Ethyliminoazepan-1-yl)propan-1-one
CID 57991973
1,2-Dipentyl-4,5-dihydropyrimidin-6-one
CID 67704553
N,N-dimethylacetamide;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 71226524
3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-6-one
CID 139641270
1-(2-Methyliminoazepan-1-yl)ethanone
CID 142815890
7,8,9,10-Tetrahydropyrimido(1,2-A)azepine-2,4(3H,6H)-dione
CID 4085124
1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one
CID 10914296
6,7,8,9-Tetrahydro-2H-imidazo[1,2-a]azepin-3(5H)-one
CID 15696730

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyliminoazepan-1-yl)propan-1-one?
The IUPAC name of 1-(2-methyliminoazepan-1-yl)propan-1-one (CID 89125246) is 1-(2-methyliminoazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-methyliminoazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(2-methyliminoazepan-1-yl)propan-1-one is CCC(=O)N1CCCCC/C1=N\C.
What is the InChIKey of 1-(2-methyliminoazepan-1-yl)propan-1-one?
The InChIKey is DBEWHSSISFDDRQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-10(13)12-8-6-4-5-7-9(12)11-2/h3-8H2,1-2H3/b11-9+.
What are the key properties of 1-(2-methyliminoazepan-1-yl)propan-1-one?
1-(2-methyliminoazepan-1-yl)propan-1-one has a molecular weight of 182.27 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyliminoazepan-1-yl)propan-1-one is sourced from PubChem (CID 89125246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).