2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine

C22H34N4 — CID 144637554

IUPAC2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine
SMILESC=C/N=C(C)/C(C)=N/C(=C\C=N\C)C(/C=C\CC1CCNCC1)=C/CC
InChIInChI=1S/C22H34N4/c1-6-9-21(11-8-10-20-12-16-24-17-13-20)22(14-15-23-5)26-19(4)18(3)25-7-2/h7-9,11,14-15,20,24H,2,6,10,12-13,16-17H2,1,3-5H3/b11-8-,21-9+,22-14-,23-15+,25-18+,26-19+
InChIKeyDTMRADRPSSYUKR-GZLWYJHQSA-N
MW354.54 g/mol
LogP4.92
Rot. Bonds9

About 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine

2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine (PubChem CID 144637554) has the molecular formula C22H34N4 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine
PubChem CID144637554
Molecular FormulaC22H34N4
Molecular Weight354.54 g/mol
Exact Mass354.28
IUPAC Name2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine
SMILESC=C/N=C(C)/C(C)=N/C(=C\C=N\C)C(/C=C\CC1CCNCC1)=C/CC
InChIInChI=1S/C22H34N4/c1-6-9-21(11-8-10-20-12-16-24-17-13-20)22(14-15-23-5)26-19(4)18(3)25-7-2/h7-9,11,14-15,20,24H,2,6,10,12-13,16-17H2,1,3-5H3/b11-8-,21-9+,22-14-,23-15+,25-18+,26-19+
InChIKeyDTMRADRPSSYUKR-GZLWYJHQSA-N
XLogP4.92
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z,6E)-6-(aminomethylidene)-3-(6-ethyl-5-fluoro-2,3-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085515
N-[(3Z,7Z)-7-[(E)-1-fluoroprop-1-enyl]deca-1,3,7,9-tetraen-4-yl]-1-piperidin-4-ylmethanimine
CID 170199610
6-[(Z)-2-amino-6-methylhept-2-en-4-yl]-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine
CID 70903809
6-(6-methyl-1,2-dihydropyridin-3-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine
CID 70903965
6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine
CID 70904131
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile
CID 89085327
N-[(5Z,6E)-6-(aminomethylidene)-3-[4-(ethylamino)-3-methanimidoylcyclohexa-1,5-dien-1-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085355
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085394
N-[(5Z,6E)-6-(aminomethylidene)-3-(5-ethyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085439
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-ethyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085447
N,2-dimethyl-3-[(3Z)-4-[1-(2-methylpropyl)piperidin-4-yl]hepta-1,3-dien-3-yl]iminopropan-1-amine
CID 91241257
N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
CID 123314455

Frequently Asked Questions

What is the IUPAC name of 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine?
The IUPAC name of 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine (CID 144637554) is 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine.
What is the SMILES notation for 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine?
The canonical SMILES for 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine is C=C/N=C(C)/C(C)=N/C(=C\C=N\C)C(/C=C\CC1CCNCC1)=C/CC.
What is the InChIKey of 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine?
The InChIKey is DTMRADRPSSYUKR-GZLWYJHQSA-N. The full InChI is InChI=1S/C22H34N4/c1-6-9-21(11-8-10-20-12-16-24-17-13-20)22(14-15-23-5)26-19(4)18(3)25-7-2/h7-9,11,14-15,20,24H,2,6,10,12-13,16-17H2,1,3-5H3/b11-8-,21-9+,22-14-,23-15+,25-18+,26-19+.
What are the key properties of 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine?
2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine has a molecular weight of 354.54 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethenyl-3-N-[(2Z,4E)-1-methylimino-4-[(Z)-3-piperidin-4-ylprop-1-enyl]hepta-2,4-dien-3-yl]butane-2,3-diimine is sourced from PubChem (CID 144637554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).