3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol

C22H38N2O5 — CID 10692937

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol
SMILESCCN(CC)CCCNCC(O)COCC(CCO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H38N2O5/c1-3-24(4-2)10-5-9-23-14-20(26)16-27-15-19(8-11-25)12-18-6-7-21-22(13-18)29-17-28-21/h6-7,13,19-20,23,25-26H,3-5,8-12,14-17H2,1-2H3
InChIKeyVCPWAPXYXJOOLF-UHFFFAOYSA-N
MW410.56 g/mol
LogP1.66
Rot. Bonds16

About 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol

3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol (PubChem CID 10692937) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol
PubChem CID10692937
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol
SMILESCCN(CC)CCCNCC(O)COCC(CCO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H38N2O5/c1-3-24(4-2)10-5-9-23-14-20(26)16-27-15-19(8-11-25)12-18-6-7-21-22(13-18)29-17-28-21/h6-7,13,19-20,23,25-26H,3-5,8-12,14-17H2,1-2H3
InChIKeyVCPWAPXYXJOOLF-UHFFFAOYSA-N
XLogP1.66
TPSA83.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol
CID 10494230
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654
1-[2-(diethylamino)ethylamino]-3-(2-ethylhexoxy)propan-2-ol
CID 60633202
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699
(2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol
CID 45483226
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111845516
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol (CID 10692937) is 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol is CCN(CC)CCCNCC(O)COCC(CCO)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol?
The InChIKey is VCPWAPXYXJOOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-3-24(4-2)10-5-9-23-14-20(26)16-27-15-19(8-11-25)12-18-6-7-21-22(13-18)29-17-28-21/h6-7,13,19-20,23,25-26H,3-5,8-12,14-17H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol?
3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol has a molecular weight of 410.56 g/mol, XLogP of 1.66, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol is sourced from PubChem (CID 10692937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).