ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene

C25H43NO — CID 163230477

IUPACethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene
SMILESC=CC.C=COCCN1CC(/C(=C/C)C(/C=C\C)=C(C)C)=CC(C)C1.CC
InChIInChI=1S/C20H31NO.C3H6.C2H6/c1-7-10-20(16(4)5)19(8-2)18-13-17(6)14-21(15-18)11-12-22-9-3;1-3-2;1-2/h7-10,13,17H,3,11-12,14-15H2,1-2,4-6H3;3H,1H2,2H3;1-2H3/b10-7-,19-8-;;
InChIKeyAMJDZJLBJCIXRN-HKIHEVEISA-N
MW373.63 g/mol
LogP7.10
Rot. Bonds7

About ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene

ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene (PubChem CID 163230477) has the molecular formula C25H43NO and a molecular weight of 373.63 g/mol. Its IUPAC name is ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene.

Molecular Properties

Compound Nameethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene
PubChem CID163230477
Molecular FormulaC25H43NO
Molecular Weight373.63 g/mol
Exact Mass373.33
IUPAC Nameethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene
SMILESC=CC.C=COCCN1CC(/C(=C/C)C(/C=C\C)=C(C)C)=CC(C)C1.CC
InChIInChI=1S/C20H31NO.C3H6.C2H6/c1-7-10-20(16(4)5)19(8-2)18-13-17(6)14-21(15-18)11-12-22-9-3;1-3-2;1-2/h7-10,13,17H,3,11-12,14-15H2,1-2,4-6H3;3H,1H2,2H3;1-2H3/b10-7-,19-8-;;
InChIKeyAMJDZJLBJCIXRN-HKIHEVEISA-N
XLogP7.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.63
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-5-propan-2-yl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-pyridine
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4-[(2,3-Diethylcyclohepta-1,3-dien-1-yl)methyl]morpholine
CID 90985432
1-[(3Z,5E)-6-[(1E,3Z)-hexa-1,3,5-trienoxy]-2-methylidenehexa-3,5-dienyl]-4-[(3E,5E,7E,9Z,11E)-11-methyltrideca-1,3,5,7,9,11-hexaen-3-yl]piperidine
CID 122651438
4-[(6-Methylcyclohexa-1,3-dien-1-yl)methyl]morpholine
CID 130183387
4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine
CID 130223981
4-[(4E)-4-ethenyl-3-methylhepta-4,6-dienyl]morpholine
CID 142907065
ethane;(2E,4E)-N-ethyl-N-(2-methoxyethyl)-3-propan-2-ylhepta-2,4-dien-4-amine;(Z)-pent-2-ene
CID 143340483
ethane;(5Z)-N-(2-methoxyethyl)-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 143432972
3-cyclohexa-1,5-dien-1-yl-N-ethyl-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 143615599
(3Z,5Z)-N,5-diethyl-N-(2-methoxyethyl)-2-methylidenehepta-3,5-dien-1-amine
CID 144403518
(4Z)-N-iodo-N-(2-methoxyethyl)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)hex-5-en-1-amine
CID 144651711

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene?
The IUPAC name of ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene (CID 163230477) is ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene.
What is the SMILES notation for ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene?
The canonical SMILES for ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene is C=CC.C=COCCN1CC(/C(=C/C)C(/C=C\C)=C(C)C)=CC(C)C1.CC.
What is the InChIKey of ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene?
The InChIKey is AMJDZJLBJCIXRN-HKIHEVEISA-N. The full InChI is InChI=1S/C20H31NO.C3H6.C2H6/c1-7-10-20(16(4)5)19(8-2)18-13-17(6)14-21(15-18)11-12-22-9-3;1-3-2;1-2/h7-10,13,17H,3,11-12,14-15H2,1-2,4-6H3;3H,1H2,2H3;1-2H3/b10-7-,19-8-;;.
What are the key properties of ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene?
ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene has a molecular weight of 373.63 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethenoxyethyl)-3-methyl-5-[(2E,5Z)-4-propan-2-ylidenehepta-2,5-dien-3-yl]-3,6-dihydro-2H-pyridine;prop-1-ene is sourced from PubChem (CID 163230477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).