(3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine

C30H43NO3 — CID 11454089

IUPAC(3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine
SMILESC=C/C(C)=C/[C@@H](CCOCOCCOC)[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H43NO3/c1-6-26(4)21-29(17-18-33-24-34-20-19-32-5)30(25(2)3)31(22-27-13-9-7-10-14-27)23-28-15-11-8-12-16-28/h6-16,21,25,29-30H,1,17-20,22-24H2,2-5H3/b26-21+/t29-,30+/m1/s1
InChIKeyPERDAOPILDCFHT-GKRCIHQMSA-N
MW465.68 g/mol
LogP6.49
Rot. Bonds17

About (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine

(3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine (PubChem CID 11454089) has the molecular formula C30H43NO3 and a molecular weight of 465.68 g/mol. Its IUPAC name is (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine.

Molecular Properties

Compound Name(3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine
PubChem CID11454089
Molecular FormulaC30H43NO3
Molecular Weight465.68 g/mol
Exact Mass465.32
IUPAC Name(3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine
SMILESC=C/C(C)=C/[C@@H](CCOCOCCOC)[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H43NO3/c1-6-26(4)21-29(17-18-33-24-34-20-19-32-5)30(25(2)3)31(22-27-13-9-7-10-14-27)23-28-15-11-8-12-16-28/h6-16,21,25,29-30H,1,17-20,22-24H2,2-5H3/b26-21+/t29-,30+/m1/s1
InChIKeyPERDAOPILDCFHT-GKRCIHQMSA-N
XLogP6.49
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 12370008
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CID 11129415
N,N-dibenzyl-1-(2-(2-methyl-1,3-dioxolan-2-yl)ethyl)cyclopropan-1-amine
CID 21670167
N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine
CID 66587526
1-(1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine
CID 12369962
N,N-dibenzyl-1-(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methanamine
CID 170721156
N,N-dibenzyl-1-[(7R)-8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl]methanamine
CID 175983243
N,N-dibenzyl-3,3-diethoxypropan-1-amine
CID 15749026
tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate
CID 11003042
(S)-N,N-Dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine
CID 86278536
(R)-N,N-dibenzyl-3-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine
CID 92136052
(1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine
CID 101096407

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine?
The IUPAC name of (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine (CID 11454089) is (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine.
What is the SMILES notation for (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine?
The canonical SMILES for (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine is C=C/C(C)=C/[C@@H](CCOCOCCOC)[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine?
The InChIKey is PERDAOPILDCFHT-GKRCIHQMSA-N. The full InChI is InChI=1S/C30H43NO3/c1-6-26(4)21-29(17-18-33-24-34-20-19-32-5)30(25(2)3)31(22-27-13-9-7-10-14-27)23-28-15-11-8-12-16-28/h6-16,21,25,29-30H,1,17-20,22-24H2,2-5H3/b26-21+/t29-,30+/m1/s1.
What are the key properties of (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine?
(3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine has a molecular weight of 465.68 g/mol, XLogP of 6.49, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine is sourced from PubChem (CID 11454089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).