1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol

C16H34N2O4 — CID 86763990

IUPAC1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCCOCC(O)CN1CCCN(CC(O)COC(C)C)CC1
InChIInChI=1S/C16H34N2O4/c1-4-21-12-15(19)10-17-6-5-7-18(9-8-17)11-16(20)13-22-14(2)3/h14-16,19-20H,4-13H2,1-3H3
InChIKeyJSHRCSZOODLIBT-UHFFFAOYSA-N
MW318.46 g/mol
LogP0.18
Rot. Bonds10

About 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol

1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 86763990) has the molecular formula C16H34N2O4 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol
PubChem CID86763990
Molecular FormulaC16H34N2O4
Molecular Weight318.46 g/mol
Exact Mass318.25
IUPAC Name1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCCOCC(O)CN1CCCN(CC(O)COC(C)C)CC1
InChIInChI=1S/C16H34N2O4/c1-4-21-12-15(19)10-17-6-5-7-18(9-8-17)11-16(20)13-22-14(2)3/h14-16,19-20H,4-13H2,1-3H3
InChIKeyJSHRCSZOODLIBT-UHFFFAOYSA-N
XLogP0.18
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methyl-1,4-diazepan-1-yl)-3-propan-2-yloxypropan-2-ol
CID 53369436
1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone
CID 95357999
1-propan-2-yloxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 63987410
1-(4-butan-2-ylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 126514523
1-(8-azaspiro[4.5]decan-8-yl)-3-propan-2-yloxypropan-2-ol
CID 63987208
1-propan-2-yloxy-3-(4-propylazepan-1-yl)propan-2-ol
CID 62077210
1-(4,4-dimethylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 63931924
1-ethoxy-3-(3-propan-2-ylpyrrolidin-1-yl)propan-2-ol
CID 115688731
2-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]propanoic acid
CID 63989269
(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one
CID 95613768
2-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78820436
1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpiperidin-4-ol
CID 115826056

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol (CID 86763990) is 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol is CCOCC(O)CN1CCCN(CC(O)COC(C)C)CC1.
What is the InChIKey of 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is JSHRCSZOODLIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O4/c1-4-21-12-15(19)10-17-6-5-7-18(9-8-17)11-16(20)13-22-14(2)3/h14-16,19-20H,4-13H2,1-3H3.
What are the key properties of 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol?
1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 318.46 g/mol, XLogP of 0.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 86763990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).