1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol

C16H33NO4 — CID 106993188

IUPAC1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CN1CCCCCC1CC(C)O
InChIInChI=1S/C16H33NO4/c1-13(18)9-15-7-5-4-6-8-17(15)10-16(19)12-21-14(2)11-20-3/h13-16,18-19H,4-12H2,1-3H3
InChIKeyQVJZUCQOWPLPBW-UHFFFAOYSA-N
MW303.44 g/mol
LogP1.41
Rot. Bonds9

About 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol

1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 106993188) has the molecular formula C16H33NO4 and a molecular weight of 303.44 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
PubChem CID106993188
Molecular FormulaC16H33NO4
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Name1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CN1CCCCCC1CC(C)O
InChIInChI=1S/C16H33NO4/c1-13(18)9-15-7-5-4-6-8-17(15)10-16(19)12-21-14(2)11-20-3/h13-16,18-19H,4-12H2,1-3H3
InChIKeyQVJZUCQOWPLPBW-UHFFFAOYSA-N
XLogP1.41
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethylpiperidin-1-yl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991719
1-[2-(2-aminoethyl)piperidin-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992593
1-[1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]piperidin-2-yl]propan-2-one
CID 106990753
1-(1-methoxypropan-2-yloxy)-3-[2-[1-(methylamino)ethyl]piperidin-1-yl]propan-2-ol
CID 106988201
1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-2-ol
CID 114337983
1-(1-methoxypropan-2-yloxy)-3-(2-pyrrolidin-2-ylpiperidin-1-yl)propan-2-ol
CID 106992573
1-[2-(hydroxymethyl)piperidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635453
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992598
(2R)-1-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 95357883
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methoxypropan-2-ol
CID 63978859
(2R)-1-methoxy-3-[(2S)-2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129381040
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-methylpiperidine-2-carboxylic acid
CID 107072174

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol (CID 106993188) is 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol is COCC(C)OCC(O)CN1CCCCCC1CC(C)O.
What is the InChIKey of 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is QVJZUCQOWPLPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO4/c1-13(18)9-15-7-5-4-6-8-17(15)10-16(19)12-21-14(2)11-20-3/h13-16,18-19H,4-12H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 303.44 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)azepan-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 106993188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).