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

C14H26N2O3 — CID 106100801

IUPAC1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one
SMILESCC(NCC1(O)CCOC1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H26N2O3/c1-12(15-10-14(18)6-9-19-11-14)13(17)16-7-4-2-3-5-8-16/h12,15,18H,2-11H2,1H3
InChIKeyJIPVMGKWUSPUAU-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.52
Rot. Bonds4

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

1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one (PubChem CID 106100801) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one
PubChem CID106100801
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one
SMILESCC(NCC1(O)CCOC1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H26N2O3/c1-12(15-10-14(18)6-9-19-11-14)13(17)16-7-4-2-3-5-8-16/h12,15,18H,2-11H2,1H3
InChIKeyJIPVMGKWUSPUAU-UHFFFAOYSA-N
XLogP0.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-hydroxyoxolan-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 106100461
2-(azepan-1-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide
CID 50977242
1-(Azepan-1-yl)-2-[(2,3-dihydroxy-2-methylpropyl)amino]propan-1-one
CID 66186691
2-(azepan-1-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 71983887
1-(Azepan-1-yl)-3-[(3-hydroxyoxolan-3-yl)methylamino]butan-1-one
CID 75515464
1-(Azepan-1-yl)-2-[(4-hydroxyoxan-4-yl)methylamino]propan-1-one
CID 81130780
(2S)-2-(azepan-1-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 95934744
(2R)-2-(azepan-1-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 95934745
1-(2,2-dimethylpropanoyl)-N-[(3-hydroxyoxolan-3-yl)methyl]pyrrolidine-2-carboxamide
CID 103848737
N-[1-[(3-hydroxyoxolan-3-yl)methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 103848740
N-[(3-hydroxyoxolan-3-yl)methyl]-2-(2-oxoazepan-1-yl)acetamide
CID 103849002
2-acetamido-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 103849029

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one (CID 106100801) is 1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one is CC(NCC1(O)CCOC1)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one?
The InChIKey is JIPVMGKWUSPUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-12(15-10-14(18)6-9-19-11-14)13(17)16-7-4-2-3-5-8-16/h12,15,18H,2-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one?
1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one has a molecular weight of 270.37 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3-hydroxyoxolan-3-yl)methylamino]propan-1-one is sourced from PubChem (CID 106100801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).