acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline

C40H51N5 — CID 145036575

IUPACacetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
SMILESC#C.C=C/C=C(\c1nc(Cc2cc(C(/C=C(\C=C)NC(=C)Cc3ccccc3)=C/C)ccc2N)[nH]c1C)N1CCCCC1.CC
InChIInChI=1S/C36H43N5.C2H6.C2H2/c1-6-15-34(41-20-13-10-14-21-41)36-27(5)39-35(40-36)25-31-23-30(18-19-33(31)37)29(7-2)24-32(8-3)38-26(4)22-28-16-11-9-12-17-28;2*1-2/h6-9,11-12,15-19,23-24,38H,1,3-4,10,13-14,20-22,25,37H2,2,5H3,(H,39,40);1-2H3;1-2H/b29-7+,32-24+,34-15+;;
InChIKeyQMMXBMUWZUNZJL-SJXYSMFFSA-N
MW601.88 g/mol
LogP9.00
Rot. Bonds12

About acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline

acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline (PubChem CID 145036575) has the molecular formula C40H51N5 and a molecular weight of 601.88 g/mol. Its IUPAC name is acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline.

Molecular Properties

Compound Nameacetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
PubChem CID145036575
Molecular FormulaC40H51N5
Molecular Weight601.88 g/mol
Exact Mass601.41
IUPAC Nameacetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
SMILESC#C.C=C/C=C(\c1nc(Cc2cc(C(/C=C(\C=C)NC(=C)Cc3ccccc3)=C/C)ccc2N)[nH]c1C)N1CCCCC1.CC
InChIInChI=1S/C36H43N5.C2H6.C2H2/c1-6-15-34(41-20-13-10-14-21-41)36-27(5)39-35(40-36)25-31-23-30(18-19-33(31)37)29(7-2)24-32(8-3)38-26(4)22-28-16-11-9-12-17-28;2*1-2/h6-9,11-12,15-19,23-24,38H,1,3-4,10,13-14,20-22,25,37H2,2,5H3,(H,39,40);1-2H3;1-2H/b29-7+,32-24+,34-15+;;
InChIKeyQMMXBMUWZUNZJL-SJXYSMFFSA-N
XLogP9.00
TPSA69.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline with MolForge

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Related Compounds

2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036576
5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145036385
5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036755
acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane
CID 145036430
ethane;(3E,5E)-5-[3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145254182
acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline
CID 145036808
(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 145037902
4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline
CID 145036809
4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline
CID 145308313
2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-4-[(2E,4E)-5-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-yl]aniline
CID 145308611
acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine
CID 145037882
acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
CID 145036586

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?
The IUPAC name of acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline (CID 145036575) is acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline.
What is the SMILES notation for acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?
The canonical SMILES for acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline is C#C.C=C/C=C(\c1nc(Cc2cc(C(/C=C(\C=C)NC(=C)Cc3ccccc3)=C/C)ccc2N)[nH]c1C)N1CCCCC1.CC.
What is the InChIKey of acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?
The InChIKey is QMMXBMUWZUNZJL-SJXYSMFFSA-N. The full InChI is InChI=1S/C36H43N5.C2H6.C2H2/c1-6-15-34(41-20-13-10-14-21-41)36-27(5)39-35(40-36)25-31-23-30(18-19-33(31)37)29(7-2)24-32(8-3)38-26(4)22-28-16-11-9-12-17-28;2*1-2/h6-9,11-12,15-19,23-24,38H,1,3-4,10,13-14,20-22,25,37H2,2,5H3,(H,39,40);1-2H3;1-2H/b29-7+,32-24+,34-15+;;.
What are the key properties of acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?
acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline has a molecular weight of 601.88 g/mol, XLogP of 9.00, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline is sourced from PubChem (CID 145036575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).