(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol

C23H29NO5 — CID 93164630

IUPAC(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC
InChIInChI=1S/C23H29NO5/c1-4-5-8-19(25)15-24(13-17-10-11-20-22(12-17)29-16-28-20)14-18-7-6-9-21(26-2)23(18)27-3/h4,6-7,9-12,19,25H,1,5,8,13-16H2,2-3H3/t19-/m1/s1
InChIKeyOUQNTQCSQNVZCP-LJQANCHMSA-N
MW399.49 g/mol
LogP3.76
Rot. Bonds11

About (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol (PubChem CID 93164630) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol
PubChem CID93164630
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC
InChIInChI=1S/C23H29NO5/c1-4-5-8-19(25)15-24(13-17-10-11-20-22(12-17)29-16-28-20)14-18-7-6-9-21(26-2)23(18)27-3/h4,6-7,9-12,19,25H,1,5,8,13-16H2,2-3H3/t19-/m1/s1
InChIKeyOUQNTQCSQNVZCP-LJQANCHMSA-N
XLogP3.76
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164620
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 93164394
1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol
CID 42837041
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol
CID 24713530
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164577
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46007027
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol
CID 93160809
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755145
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]pentan-2-ol
CID 46007066
(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93160699

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol (CID 93164630) is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol is C=CCC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC.
What is the InChIKey of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol?
The InChIKey is OUQNTQCSQNVZCP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29NO5/c1-4-5-8-19(25)15-24(13-17-10-11-20-22(12-17)29-16-28-20)14-18-7-6-9-21(26-2)23(18)27-3/h4,6-7,9-12,19,25H,1,5,8,13-16H2,2-3H3/t19-/m1/s1.
What are the key properties of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol?
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol has a molecular weight of 399.49 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93164630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).