5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine

C40H64F2N6 — CID 145301976

IUPAC5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine
SMILESC=C1C(C)=C(/C=C(C)/C(C)=C/c2nc(C)[nH]c2C)C(F)(F)/C1=C/C(=C)c1cnc(NCC2(CC)CC2)[nH]1.CC.CC.CCCCCNC
InChIInChI=1S/C30H37F2N5.C6H15N.2C2H6/c1-9-29(10-11-29)16-34-28-33-15-27(37-28)19(4)13-25-21(6)20(5)24(30(25,31)32)12-17(2)18(3)14-26-22(7)35-23(8)36-26;1-3-4-5-6-7-2;2*1-2/h12-15H,4,6,9-11,16H2,1-3,5,7-8H3,(H,35,36)(H2,33,34,37);7H,3-6H2,1-2H3;2*1-2H3/b17-12+,18-14+,25-13+;;;
InChIKeyRORFTQFWZLRNJZ-DPGVKFQLSA-N
MW666.99 g/mol
LogP11.31
Rot. Bonds13

About 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine

5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine (PubChem CID 145301976) has the molecular formula C40H64F2N6 and a molecular weight of 666.99 g/mol. Its IUPAC name is 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine.

Molecular Properties

Compound Name5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine
PubChem CID145301976
Molecular FormulaC40H64F2N6
Molecular Weight666.99 g/mol
Exact Mass666.52
IUPAC Name5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine
SMILESC=C1C(C)=C(/C=C(C)/C(C)=C/c2nc(C)[nH]c2C)C(F)(F)/C1=C/C(=C)c1cnc(NCC2(CC)CC2)[nH]1.CC.CC.CCCCCNC
InChIInChI=1S/C30H37F2N5.C6H15N.2C2H6/c1-9-29(10-11-29)16-34-28-33-15-27(37-28)19(4)13-25-21(6)20(5)24(30(25,31)32)12-17(2)18(3)14-26-22(7)35-23(8)36-26;1-3-4-5-6-7-2;2*1-2/h12-15H,4,6,9-11,16H2,1-3,5,7-8H3,(H,35,36)(H2,33,34,37);7H,3-6H2,1-2H3;2*1-2H3/b17-12+,18-14+,25-13+;;;
InChIKeyRORFTQFWZLRNJZ-DPGVKFQLSA-N
XLogP11.31
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 511.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole
CID 148711820
5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine
CID 145301977
2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole
CID 57188287
2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole
CID 90841545
5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole
CID 123568783
5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole
CID 123807390
5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 130415009
5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine
CID 143630750
N-[[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohex-3-en-1-yl]cyclohexen-1-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 144069532
N-[[5-[(4Z)-4-[2-(6,7-dihydro-1H-benzimidazol-5-yl)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1H-imidazol-2-yl]methyl]propan-1-amine;pyrrolidine
CID 144205264
2-(1-fluoroheptan-4-yl)-5-phenyl-1H-imidazole;rhenium
CID 145528679
2,2-dimethyl-1-[5-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]propan-1-amine
CID 145610193

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine?
The IUPAC name of 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine (CID 145301976) is 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine.
What is the SMILES notation for 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine?
The canonical SMILES for 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine is C=C1C(C)=C(/C=C(C)/C(C)=C/c2nc(C)[nH]c2C)C(F)(F)/C1=C/C(=C)c1cnc(NCC2(CC)CC2)[nH]1.CC.CC.CCCCCNC.
What is the InChIKey of 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine?
The InChIKey is RORFTQFWZLRNJZ-DPGVKFQLSA-N. The full InChI is InChI=1S/C30H37F2N5.C6H15N.2C2H6/c1-9-29(10-11-29)16-34-28-33-15-27(37-28)19(4)13-25-21(6)20(5)24(30(25,31)32)12-17(2)18(3)14-26-22(7)35-23(8)36-26;1-3-4-5-6-7-2;2*1-2/h12-15H,4,6,9-11,16H2,1-3,5,7-8H3,(H,35,36)(H2,33,34,37);7H,3-6H2,1-2H3;2*1-2H3/b17-12+,18-14+,25-13+;;;.
What are the key properties of 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine?
5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine has a molecular weight of 666.99 g/mol, XLogP of 11.31, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine is sourced from PubChem (CID 145301976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).