1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone

C11H22N2O3 — CID 65314653

IUPAC1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone
SMILESO=C(CNC(CO)CO)N1CCCCCC1
InChIInChI=1S/C11H22N2O3/c14-8-10(9-15)12-7-11(16)13-5-3-1-2-4-6-13/h10,12,14-15H,1-9H2
InChIKeyQBVIVKBZQKPOPY-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.67
Rot. Bonds5

About 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone

1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone (PubChem CID 65314653) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone
PubChem CID65314653
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone
SMILESO=C(CNC(CO)CO)N1CCCCCC1
InChIInChI=1S/C11H22N2O3/c14-8-10(9-15)12-7-11(16)13-5-3-1-2-4-6-13/h10,12,14-15H,1-9H2
InChIKeyQBVIVKBZQKPOPY-UHFFFAOYSA-N
XLogP-0.67
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-hydroxybutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43392797
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
2-(3-methylbutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43086362
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
CID 115626974
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 106159700
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-piperidin-1-ylpropan-1-one
CID 86794928
1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone
CID 114151959
2-(1-cyclopropylbutan-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 63993753
1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone
CID 54950649
1-(azepan-1-yl)-2-(pentan-2-ylamino)ethanone
CID 43179556

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone (CID 65314653) is 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone is O=C(CNC(CO)CO)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone?
The InChIKey is QBVIVKBZQKPOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c14-8-10(9-15)12-7-11(16)13-5-3-1-2-4-6-13/h10,12,14-15H,1-9H2.
What are the key properties of 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone?
1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone has a molecular weight of 230.31 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone is sourced from PubChem (CID 65314653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).