ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine

C23H40N4 — CID 143259752

IUPACethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine
SMILESC/C=C(\C=C/N)CNCC1=CC=C(CNCC(/C=C\NC)=C/C)CC1.CC
InChIInChI=1S/C21H34N4.C2H6/c1-4-18(10-12-22)14-24-16-20-6-8-21(9-7-20)17-25-15-19(5-2)11-13-23-3;1-2/h4-6,8,10-13,23-25H,7,9,14-17,22H2,1-3H3;1-2H3/b12-10-,13-11-,18-4+,19-5+;
InChIKeyXPCBGCHEZHIPCM-VJZBCDSOSA-N
MW372.60 g/mol
LogP3.94
Rot. Bonds11

About ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine

ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine (PubChem CID 143259752) has the molecular formula C23H40N4 and a molecular weight of 372.60 g/mol. Its IUPAC name is ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine.

Molecular Properties

Compound Nameethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine
PubChem CID143259752
Molecular FormulaC23H40N4
Molecular Weight372.60 g/mol
Exact Mass372.33
IUPAC Nameethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine
SMILESC/C=C(\C=C/N)CNCC1=CC=C(CNCC(/C=C\NC)=C/C)CC1.CC
InChIInChI=1S/C21H34N4.C2H6/c1-4-18(10-12-22)14-24-16-20-6-8-21(9-7-20)17-25-15-19(5-2)11-13-23-3;1-2/h4-6,8,10-13,23-25H,7,9,14-17,22H2,1-3H3;1-2H3/b12-10-,13-11-,18-4+,19-5+;
InChIKeyXPCBGCHEZHIPCM-VJZBCDSOSA-N
XLogP3.94
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine with MolForge

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Related Compounds

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CID 167146945
4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine
CID 176538907
N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine
CID 155550528
3-Butyl-1,2-dihydropyridine
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1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine
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3-Propyl-1,2-dihydropyridine
CID 21448683
3-(1-methyl-2H-pyridin-3-yl)propan-1-amine
CID 21948972
2-Butyl-4-methyl-1,2-dihydropyridine
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CID 67667843
3-Methyl-4-[2-(3-methyl-1,2-dihydropyridin-4-yl)ethyl]-1,2-dihydropyridine
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CID 70480066
N'-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylhexane-1,6-diamine
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Frequently Asked Questions

What is the IUPAC name of ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine?
The IUPAC name of ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine (CID 143259752) is ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine.
What is the SMILES notation for ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine?
The canonical SMILES for ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine is C/C=C(\C=C/N)CNCC1=CC=C(CNCC(/C=C\NC)=C/C)CC1.CC.
What is the InChIKey of ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine?
The InChIKey is XPCBGCHEZHIPCM-VJZBCDSOSA-N. The full InChI is InChI=1S/C21H34N4.C2H6/c1-4-18(10-12-22)14-24-16-20-6-8-21(9-7-20)17-25-15-19(5-2)11-13-23-3;1-2/h4-6,8,10-13,23-25H,7,9,14-17,22H2,1-3H3;1-2H3/b12-10-,13-11-,18-4+,19-5+;.
What are the key properties of ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine?
ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine has a molecular weight of 372.60 g/mol, XLogP of 3.94, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine is sourced from PubChem (CID 143259752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).