1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one

C18H35N3O — CID 20798932

IUPAC1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCCN1CCCCCC1CN1C(=O)C(NC)CCCC1(C)C
InChIInChI=1S/C18H35N3O/c1-5-20-13-8-6-7-10-15(20)14-21-17(22)16(19-4)11-9-12-18(21,2)3/h15-16,19H,5-14H2,1-4H3
InChIKeyVEPCGNXLHFTCRF-UHFFFAOYSA-N
MW309.50 g/mol
LogP2.63
Rot. Bonds4

About 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one

1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 20798932) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one
PubChem CID20798932
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCCN1CCCCCC1CN1C(=O)C(NC)CCCC1(C)C
InChIInChI=1S/C18H35N3O/c1-5-20-13-8-6-7-10-15(20)14-21-17(22)16(19-4)11-9-12-18(21,2)3/h15-16,19H,5-14H2,1-4H3
InChIKeyVEPCGNXLHFTCRF-UHFFFAOYSA-N
XLogP2.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one (CID 20798932) is 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one is CCN1CCCCCC1CN1C(=O)C(NC)CCCC1(C)C.
What is the InChIKey of 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is VEPCGNXLHFTCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O/c1-5-20-13-8-6-7-10-15(20)14-21-17(22)16(19-4)11-9-12-18(21,2)3/h15-16,19H,5-14H2,1-4H3.
What are the key properties of 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one?
1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 309.50 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylazepan-2-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20798932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).