N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene

C27H51N3 — CID 145481642

IUPACN-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene
SMILESC/C=C(\C)N/C(=N\CC)C(CCNCC)=C(C)C.C/C=C\C(CC)=C(/CC)CCC
InChIInChI=1S/C15H29N3.C12H22/c1-7-13(6)18-15(17-9-3)14(12(4)5)10-11-16-8-2;1-5-9-11(7-3)12(8-4)10-6-2/h7,16H,8-11H2,1-6H3,(H,17,18);5,9H,6-8,10H2,1-4H3/b13-7+;9-5-,12-11+
InChIKeyKLSUZKUTEKQPPJ-ZLLMNFHJSA-N
MW417.73 g/mol
LogP7.73
Rot. Bonds12

About N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene

N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene (PubChem CID 145481642) has the molecular formula C27H51N3 and a molecular weight of 417.73 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene
PubChem CID145481642
Molecular FormulaC27H51N3
Molecular Weight417.73 g/mol
Exact Mass417.41
IUPAC NameN-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene
SMILESC/C=C(\C)N/C(=N\CC)C(CCNCC)=C(C)C.C/C=C\C(CC)=C(/CC)CCC
InChIInChI=1S/C15H29N3.C12H22/c1-7-13(6)18-15(17-9-3)14(12(4)5)10-11-16-8-2;1-5-9-11(7-3)12(8-4)10-6-2/h7,16H,8-11H2,1-6H3,(H,17,18);5,9H,6-8,10H2,1-4H3/b13-7+;9-5-,12-11+
InChIKeyKLSUZKUTEKQPPJ-ZLLMNFHJSA-N
XLogP7.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.73
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-amino-3-[[(E)-but-2-en-2-yl]-(dimethylamino)amino]-2-ethyl-N-[(2E,4E)-4-fluorohepta-2,4,6-trienyl]-N'-methylbut-2-enimidamide
CID 156314963
1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine
CID 89231364
10-[(3Z)-7-methylidenenona-1,3-dien-2-yl]-1,4,5,6-tetrahydro-1,3-diazecine
CID 91311689
N-[(3Z)-3-(aminomethyl)penta-1,3-dien-2-yl]-N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propyl]pentanimidamide
CID 123483519
2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine
CID 123682734
(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide
CID 123824883
2-(2,5-dimethylhexa-2,4-dien-3-yl)-6-propyl-5,6-dihydro-3H-imidazo[4,5-c]pyridine
CID 130216918
N',2-dimethyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboximidamide
CID 130220199
(3S,4E,6Z)-3-(but-1-en-2-ylamino)-N-[(3Z,7Z)-deca-3,7-dien-2-yl]-N',4-dimethylnona-4,6-dienimidamide
CID 134270356
(5E,6E)-N-propan-2-yl-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
CID 134558396
(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
CID 137257099
(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine
CID 138511090

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene?
The IUPAC name of N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene (CID 145481642) is N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene?
The canonical SMILES for N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene is C/C=C(\C)N/C(=N\CC)C(CCNCC)=C(C)C.C/C=C\C(CC)=C(/CC)CCC.
What is the InChIKey of N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene?
The InChIKey is KLSUZKUTEKQPPJ-ZLLMNFHJSA-N. The full InChI is InChI=1S/C15H29N3.C12H22/c1-7-13(6)18-15(17-9-3)14(12(4)5)10-11-16-8-2;1-5-9-11(7-3)12(8-4)10-6-2/h7,16H,8-11H2,1-6H3,(H,17,18);5,9H,6-8,10H2,1-4H3/b13-7+;9-5-,12-11+.
What are the key properties of N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene?
N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene has a molecular weight of 417.73 g/mol, XLogP of 7.73, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene is sourced from PubChem (CID 145481642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).