ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine

C14H23NO — CID 143594978

IUPACethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine
SMILESC=C/C=C1/NC(OC)C=CC/C1=C/C.CC
InChIInChI=1S/C12H17NO.C2H6/c1-4-7-11-10(5-2)8-6-9-12(13-11)14-3;1-2/h4-7,9,12-13H,1,8H2,2-3H3;1-2H3/b10-5-,11-7+;
InChIKeyPAACSLHMUAEMCU-HAMPQMNASA-N
MW221.34 g/mol
LogP3.55
Rot. Bonds2

About ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine

ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine (PubChem CID 143594978) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine.

Molecular Properties

Compound Nameethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine
PubChem CID143594978
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Nameethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine
SMILESC=C/C=C1/NC(OC)C=CC/C1=C/C.CC
InChIInChI=1S/C12H17NO.C2H6/c1-4-7-11-10(5-2)8-6-9-12(13-11)14-3;1-2/h4-7,9,12-13H,1,8H2,2-3H3;1-2H3/b10-5-,11-7+;
InChIKeyPAACSLHMUAEMCU-HAMPQMNASA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-2-methoxy-4,6-dimethyl-1,2-dihydropyridine
CID 144455677
2-(1-Fluoroethoxy)-4,6-bis(prop-1-en-2-yl)-1,2-dihydropyridin-5-amine
CID 146312314
(2E)-N-[(2Z,4E)-6-ethoxy-4-fluorohexa-2,4-dienyl]-3,4-dimethylpenta-2,4-dien-2-amine
CID 166944290
2-methoxy-5-methyl-2,7-dihydro-1H-azepine
CID 132199043
N-[2-[4-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]ethyl]propan-1-amine
CID 132240269
(Z,2E)-2-ethylidene-5-methoxy-N-pentylpent-3-en-1-amine
CID 135225387
(3Z,6E,8Z)-7-(methoxymethyl)-3-methyl-10-methylidene-2,5-dihydro-1H-azecine
CID 138614842
4-(methoxymethyl)-N-methylcyclohepta-1,3,5-trien-1-amine
CID 139566586
(2E,4E,6Z)-5-(methoxymethyl)-N-methylocta-2,4,6-trien-2-amine
CID 139566640
2-Methoxy-3,4,6-trimethyl-1,2-dihydropyridine
CID 142339691
N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine
CID 142806938
2-Methoxy-5,6-dimethyl-1,2-dihydropyridine
CID 143707434

Frequently Asked Questions

What is the IUPAC name of ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine?
The IUPAC name of ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine (CID 143594978) is ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine.
What is the SMILES notation for ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine?
The canonical SMILES for ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine is C=C/C=C1/NC(OC)C=CC/C1=C/C.CC.
What is the InChIKey of ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine?
The InChIKey is PAACSLHMUAEMCU-HAMPQMNASA-N. The full InChI is InChI=1S/C12H17NO.C2H6/c1-4-7-11-10(5-2)8-6-9-12(13-11)14-3;1-2/h4-7,9,12-13H,1,8H2,2-3H3;1-2H3/b10-5-,11-7+;.
What are the key properties of ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine?
ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine has a molecular weight of 221.34 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine is sourced from PubChem (CID 143594978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).