ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine

C27H47N5O — CID 142142776

IUPACethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine
SMILESC/C(=C/N(C)C)C/C=C\CCCn1ccnc1.CC.CC1=NC(CN2CCOCC2)=CCC1
InChIInChI=1S/C14H23N3.C11H18N2O.C2H6/c1-14(12-16(2)3)8-6-4-5-7-10-17-11-9-15-13-17;1-10-3-2-4-11(12-10)9-13-5-7-14-8-6-13;1-2/h4,6,9,11-13H,5,7-8,10H2,1-3H3;4H,2-3,5-9H2,1H3;1-2H3/b6-4-,14-12-;;
InChIKeyPKWCUIRVSFRFJJ-PPRKHVGZSA-N
MW457.71 g/mol
LogP5.56
Rot. Bonds9

About ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine

ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine (PubChem CID 142142776) has the molecular formula C27H47N5O and a molecular weight of 457.71 g/mol. Its IUPAC name is ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine.

Molecular Properties

Compound Nameethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine
PubChem CID142142776
Molecular FormulaC27H47N5O
Molecular Weight457.71 g/mol
Exact Mass457.38
IUPAC Nameethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine
SMILESC/C(=C/N(C)C)C/C=C\CCCn1ccnc1.CC.CC1=NC(CN2CCOCC2)=CCC1
InChIInChI=1S/C14H23N3.C11H18N2O.C2H6/c1-14(12-16(2)3)8-6-4-5-7-10-17-11-9-15-13-17;1-10-3-2-4-11(12-10)9-13-5-7-14-8-6-13;1-2/h4,6,9,11-13H,5,7-8,10H2,1-3H3;4H,2-3,5-9H2,1H3;1-2H3/b6-4-,14-12-;;
InChIKeyPKWCUIRVSFRFJJ-PPRKHVGZSA-N
XLogP5.56
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine with MolForge

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Related Compounds

6-imidazol-1-yl-3-methyl-2-morpholin-4-yl-1H-pyridine-2-carbonitrile
CID 145776121
(1E,3Z,5Z)-2-[2-(imidazol-1-ylmethyl)morpholin-4-yl]-5-propan-2-ylhepta-1,3,5-trien-1-amine
CID 156418413
(3E,5E,7E)-N-[dimethyl(sulfanyl)-lambda4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine
CID 174070866
(2S,6S)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-4-methyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine
CID 46990062
4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(4-methyl-3-penten-1-yl)piperidine
CID 70762895
3-[(Z)-2-methyl-4-(1-methylimidazol-2-yl)but-2-enyl]morpholine
CID 114532942
(2S*,6S*)-2,6-diallyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine
CID 133110523
2-[1-(2,4,6-trimethylcyclohexa-2,5-dien-1-yl)-4H-imidazole-1,3-diium-4-id-3-yl]ethanol
CID 136103942
6-(Imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine
CID 142996691

Frequently Asked Questions

What is the IUPAC name of ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine?
The IUPAC name of ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine (CID 142142776) is ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine.
What is the SMILES notation for ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine?
The canonical SMILES for ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine is C/C(=C/N(C)C)C/C=C\CCCn1ccnc1.CC.CC1=NC(CN2CCOCC2)=CCC1.
What is the InChIKey of ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine?
The InChIKey is PKWCUIRVSFRFJJ-PPRKHVGZSA-N. The full InChI is InChI=1S/C14H23N3.C11H18N2O.C2H6/c1-14(12-16(2)3)8-6-4-5-7-10-17-11-9-15-13-17;1-10-3-2-4-11(12-10)9-13-5-7-14-8-6-13;1-2/h4,6,9,11-13H,5,7-8,10H2,1-3H3;4H,2-3,5-9H2,1H3;1-2H3/b6-4-,14-12-;;.
What are the key properties of ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine?
ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine has a molecular weight of 457.71 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z,4Z)-8-imidazol-1-yl-N,N,2-trimethylocta-1,4-dien-1-amine;4-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]morpholine is sourced from PubChem (CID 142142776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).