N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine

C22H30N2 — CID 142087462

IUPACN-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine
SMILESC=C/C=N/C1=C(C)CCC(C=C)=C(/C=C\C)C1=C1CCN(C)CC1
InChIInChI=1S/C22H30N2/c1-6-9-20-18(8-3)11-10-17(4)22(23-14-7-2)21(20)19-12-15-24(5)16-13-19/h6-9,14H,2-3,10-13,15-16H2,1,4-5H3/b9-6-,23-14+
InChIKeyDARJDHOOTCTWAO-NPFPINIASA-N
MW322.50 g/mol
LogP5.39
Rot. Bonds4

About N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine

N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine (PubChem CID 142087462) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine
PubChem CID142087462
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC NameN-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine
SMILESC=C/C=N/C1=C(C)CCC(C=C)=C(/C=C\C)C1=C1CCN(C)CC1
InChIInChI=1S/C22H30N2/c1-6-9-20-18(8-3)11-10-17(4)22(23-14-7-2)21(20)19-12-15-24(5)16-13-19/h6-9,14H,2-3,10-13,15-16H2,1,4-5H3/b9-6-,23-14+
InChIKeyDARJDHOOTCTWAO-NPFPINIASA-N
XLogP5.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,5,6-trimethyl-1-[(3-methylcyclohepta-1,4,6-trien-1-yl)methyl]-2,3-dihydropyridin-4-imine
CID 91314131
5-(piperidin-1-ylmethyl)-4H-azepine
CID 123405058
(3Z)-N,1-dimethyl-3-prop-2-enylidenepiperidin-4-imine
CID 123418614
2-(2-Butan-2-ylidenepiperidin-3-ylidene)ethylidene-dimethylazanium
CID 123426179
(4Z)-N,N-diethyl-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-4,6-dien-3-amine
CID 134526711
(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine
CID 136621642
3-(cyclohexylidenemethyl)-N-methyl-5-piperidin-1-ylcyclohepta-3,5-dien-1-imine
CID 139420053
(6Z,8E)-6-ethyl-8-piperidin-1-yl-5,10-dihydro-1,4-diazecine
CID 139420142
(2E,5E,7E,9Z)-N-ethenyl-6,7-diethyl-3-methyl-2-piperidin-1-yldodeca-2,5,7,9,11-pentaen-4-imine;methane
CID 141961098
1-[(Z)-but-2-en-2-yl]piperidine;(E)-4-cyclohepta-1,6-dien-1-yl-3-ethyl-N-prop-1-en-2-ylhex-3-en-2-imine;ethane;hydrochloride
CID 141961249
(2E)-3-(4-ethenylidenepiperidin-1-yl)-N-methylpenta-2,4-dien-1-imine
CID 142084236
ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine
CID 142087461

Frequently Asked Questions

What is the IUPAC name of N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine?
The IUPAC name of N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine (CID 142087462) is N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine?
The canonical SMILES for N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine is C=C/C=N/C1=C(C)CCC(C=C)=C(/C=C\C)C1=C1CCN(C)CC1.
What is the InChIKey of N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine?
The InChIKey is DARJDHOOTCTWAO-NPFPINIASA-N. The full InChI is InChI=1S/C22H30N2/c1-6-9-20-18(8-3)11-10-17(4)22(23-14-7-2)21(20)19-12-15-24(5)16-13-19/h6-9,14H,2-3,10-13,15-16H2,1,4-5H3/b9-6-,23-14+.
What are the key properties of N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine?
N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine has a molecular weight of 322.50 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 142087462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).