1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol

C17H32N2O4 — CID 86764691

IUPAC1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN1CCCN(CC(O)COCC=C)CC1
InChIInChI=1S/C17H32N2O4/c1-3-10-22-14-16(20)12-18-6-5-7-19(9-8-18)13-17(21)15-23-11-4-2/h3-4,16-17,20-21H,1-2,5-15H2
InChIKeyWDEMLAYSQQBVAI-UHFFFAOYSA-N
MW328.45 g/mol
LogP0.12
Rot. Bonds12

About 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol

1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol (PubChem CID 86764691) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol
PubChem CID86764691
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Name1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN1CCCN(CC(O)COCC=C)CC1
InChIInChI=1S/C17H32N2O4/c1-3-10-22-14-16(20)12-18-6-5-7-19(9-8-18)13-17(21)15-23-11-4-2/h3-4,16-17,20-21H,1-2,5-15H2
InChIKeyWDEMLAYSQQBVAI-UHFFFAOYSA-N
XLogP0.12
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 29132325
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 18593538
1-(2-chloro-3-prop-2-enoxypropyl)pyrrolidine
CID 14371649
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 74224304
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 30633819
1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol
CID 86763990
CID 154701098
CID 154701098
1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 88616223
(2S)-1-piperidin-1-yl-3-[2-(2-piperidin-1-ylethoxy)ethoxy]propan-2-ol
CID 40530981
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
1-[4-(2-hydroxy-3-methoxypropyl)piperazin-1-yl]-3-methoxypropan-2-ol
CID 13310876
methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol (CID 86764691) is 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN1CCCN(CC(O)COCC=C)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol?
The InChIKey is WDEMLAYSQQBVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-3-10-22-14-16(20)12-18-6-5-7-19(9-8-18)13-17(21)15-23-11-4-2/h3-4,16-17,20-21H,1-2,5-15H2.
What are the key properties of 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol?
1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol has a molecular weight of 328.45 g/mol, XLogP of 0.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 86764691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).