N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine

C19H34N2O2 — CID 11110082

IUPACN-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine
SMILESC=CCC(C=C)/N=C(/N1CCC[C@H]1COCCOC)C(C)(C)C
InChIInChI=1S/C19H34N2O2/c1-7-10-16(8-2)20-18(19(3,4)5)21-12-9-11-17(21)15-23-14-13-22-6/h7-8,16-17H,1-2,9-15H2,3-6H3/b20-18+/t16?,17-/m0/s1
InChIKeyRZOPNPQNBONQDG-KKAKNGJASA-N
MW322.49 g/mol
LogP3.69
Rot. Bonds9

About N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine

N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine (PubChem CID 11110082) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine.

Molecular Properties

Compound NameN-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine
PubChem CID11110082
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC NameN-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine
SMILESC=CCC(C=C)/N=C(/N1CCC[C@H]1COCCOC)C(C)(C)C
InChIInChI=1S/C19H34N2O2/c1-7-10-16(8-2)20-18(19(3,4)5)21-12-9-11-17(21)15-23-14-13-22-6/h7-8,16-17H,1-2,9-15H2,3-6H3/b20-18+/t16?,17-/m0/s1
InChIKeyRZOPNPQNBONQDG-KKAKNGJASA-N
XLogP3.69
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-hex-1-en-3-yl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine
CID 15308913
(E)-2-methoxy-N-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]ethanimine
CID 11128124
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
1-[(2S)-2-(2-hydroxyethoxymethyl)pyrrolidin-1-yl]ethanone
CID 96551952
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317392
(1E)-1-[2-(methoxymethyl)pyrrolidin-1-yl]iminopent-4-en-2-ol
CID 177492712
methyl (3R)-3-[2-(prop-2-enoxymethyl)pyrrolidine-1-carbonyl]pentanoate
CID 143479480
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
2-(2-methoxyethoxy)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 103709661
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 15852898
tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867061

Frequently Asked Questions

What is the IUPAC name of N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine?
The IUPAC name of N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine (CID 11110082) is N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine.
What is the SMILES notation for N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine?
The canonical SMILES for N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine is C=CCC(C=C)/N=C(/N1CCC[C@H]1COCCOC)C(C)(C)C.
What is the InChIKey of N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine?
The InChIKey is RZOPNPQNBONQDG-KKAKNGJASA-N. The full InChI is InChI=1S/C19H34N2O2/c1-7-10-16(8-2)20-18(19(3,4)5)21-12-9-11-17(21)15-23-14-13-22-6/h7-8,16-17H,1-2,9-15H2,3-6H3/b20-18+/t16?,17-/m0/s1.
What are the key properties of N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine?
N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine has a molecular weight of 322.49 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexa-1,5-dien-3-yl-1-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-imine is sourced from PubChem (CID 11110082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).