(E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide

C37H60Cl2N6 — CID 143397331

IUPAC(E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide
SMILESC=C(Cl)/C=C\C(=CC)C(C/C=C\C(Cl)=C/CC)N1CCN(CCNC(=N/CCCN2CCCCC2C)/C(=C/C)C(=C)NC)CC1
InChIInChI=1S/C37H60Cl2N6/c1-8-15-34(39)17-13-18-36(33(9-2)20-19-30(4)38)45-28-26-43(27-29-45)25-22-42-37(35(10-3)32(6)40-7)41-21-14-24-44-23-12-11-16-31(44)5/h9-10,13,15,17,19-20,31,36,40H,4,6,8,11-12,14,16,18,21-29H2,1-3,5,7H3,(H,41,42)/b17-13-,20-19-,33-9?,34-15+,35-10+
InChIKeyQYUJSXFOPZDTGT-ZLQXDRHUSA-N
MW659.84 g/mol
LogP7.64
Rot. Bonds18

About (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide

(E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide (PubChem CID 143397331) has the molecular formula C37H60Cl2N6 and a molecular weight of 659.84 g/mol. Its IUPAC name is (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide.

Molecular Properties

Compound Name(E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide
PubChem CID143397331
Molecular FormulaC37H60Cl2N6
Molecular Weight659.84 g/mol
Exact Mass658.43
IUPAC Name(E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide
SMILESC=C(Cl)/C=C\C(=CC)C(C/C=C\C(Cl)=C/CC)N1CCN(CCNC(=N/CCCN2CCCCC2C)/C(=C/C)C(=C)NC)CC1
InChIInChI=1S/C37H60Cl2N6/c1-8-15-34(39)17-13-18-36(33(9-2)20-19-30(4)38)45-28-26-43(27-29-45)25-22-42-37(35(10-3)32(6)40-7)41-21-14-24-44-23-12-11-16-31(44)5/h9-10,13,15,17,19-20,31,36,40H,4,6,8,11-12,14,16,18,21-29H2,1-3,5,7H3,(H,41,42)/b17-13-,20-19-,33-9?,34-15+,35-10+
InChIKeyQYUJSXFOPZDTGT-ZLQXDRHUSA-N
XLogP7.64
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide with MolForge

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Related Compounds

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925929
1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187646
1-butyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111032905
1-butan-2-yl-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110945459
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111831473
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147729
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371523
1-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905
1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111370318
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370345
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111032974

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide?
The IUPAC name of (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide (CID 143397331) is (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide.
What is the SMILES notation for (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide?
The canonical SMILES for (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide is C=C(Cl)/C=C\C(=CC)C(C/C=C\C(Cl)=C/CC)N1CCN(CCNC(=N/CCCN2CCCCC2C)/C(=C/C)C(=C)NC)CC1.
What is the InChIKey of (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide?
The InChIKey is QYUJSXFOPZDTGT-ZLQXDRHUSA-N. The full InChI is InChI=1S/C37H60Cl2N6/c1-8-15-34(39)17-13-18-36(33(9-2)20-19-30(4)38)45-28-26-43(27-29-45)25-22-42-37(35(10-3)32(6)40-7)41-21-14-24-44-23-12-11-16-31(44)5/h9-10,13,15,17,19-20,31,36,40H,4,6,8,11-12,14,16,18,21-29H2,1-3,5,7H3,(H,41,42)/b17-13-,20-19-,33-9?,34-15+,35-10+.
What are the key properties of (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide?
(E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide has a molecular weight of 659.84 g/mol, XLogP of 7.64, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide is sourced from PubChem (CID 143397331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).