1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one

C15H28N2O3 — CID 104704791

IUPAC1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one
SMILESCOC1(CNC(C)C(=O)N2CCCCCC2)CCOC1
InChIInChI=1S/C15H28N2O3/c1-13(14(18)17-8-5-3-4-6-9-17)16-11-15(19-2)7-10-20-12-15/h13,16H,3-12H2,1-2H3
InChIKeyBRRPMTPWDJKWGY-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.17
Rot. Bonds5

About 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one

1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one (PubChem CID 104704791) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one
PubChem CID104704791
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one
SMILESCOC1(CNC(C)C(=O)N2CCCCCC2)CCOC1
InChIInChI=1S/C15H28N2O3/c1-13(14(18)17-8-5-3-4-6-9-17)16-11-15(19-2)7-10-20-12-15/h13,16H,3-12H2,1-2H3
InChIKeyBRRPMTPWDJKWGY-UHFFFAOYSA-N
XLogP1.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one
CID 106100801
2-[(3-methoxyoxolan-3-yl)methylamino]propanamide
CID 104704803
2-[(3-methoxyoxolan-3-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113450182
N-[(3-methoxyoxolan-3-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 104761435
N'-hydroxy-2-[(3-methoxyoxolan-3-yl)methylamino]propanimidamide
CID 104762099
4-[(3-methoxyoxolan-3-yl)methylamino]pentanoic acid
CID 104759780
N-[(3-methoxyoxolan-3-yl)methyl]-2-(methylamino)propanamide
CID 104761397
(2S)-2-[(1-hydroxycyclobutyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 138016410
1,1-dimethoxy-N-[(3-methoxyoxolan-3-yl)methyl]propan-2-amine
CID 104759779
3-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]butan-2-amine
CID 104705834
propan-2-yl N-[(3-methoxyoxolan-3-yl)methyl]carbamate
CID 116657841
methyl 2-cyclopropyl-2-[(3-methoxyoxolan-3-yl)methylamino]acetate
CID 104704764

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one (CID 104704791) is 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one is COC1(CNC(C)C(=O)N2CCCCCC2)CCOC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one?
The InChIKey is BRRPMTPWDJKWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-13(14(18)17-8-5-3-4-6-9-17)16-11-15(19-2)7-10-20-12-15/h13,16H,3-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one?
1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one has a molecular weight of 284.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3-methoxyoxolan-3-yl)methylamino]propan-1-one is sourced from PubChem (CID 104704791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).