(E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine

C51H67N3O4 — CID 155056794

IUPAC(E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine
SMILESCCCCN(C/C=C/CCCCN(Cc1ccc(OC)cc1)c1cc(CCCCN(Cc2ccc(OC)cc2)Cc2ccco2)cc(OC)c1)Cc1ccc(C)cc1
InChIInChI=1S/C51H67N3O4/c1-6-7-30-52(38-43-20-18-42(2)19-21-43)31-12-9-8-10-13-33-54(40-45-24-28-49(56-4)29-25-45)47-35-46(36-51(37-47)57-5)16-11-14-32-53(41-50-17-15-34-58-50)39-44-22-26-48(55-3)27-23-44/h9,12,15,17-29,34-37H,6-8,10-11,13-14,16,30-33,38-41H2,1-5H3/b12-9+
InChIKeyXYQVFWHCRXASLL-FMIVXFBMSA-N
MW786.11 g/mol
LogP11.67
Rot. Bonds27

About (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine

(E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine (PubChem CID 155056794) has the molecular formula C51H67N3O4 and a molecular weight of 786.11 g/mol. Its IUPAC name is (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine.

Molecular Properties

Compound Name(E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine
PubChem CID155056794
Molecular FormulaC51H67N3O4
Molecular Weight786.11 g/mol
Exact Mass785.51
IUPAC Name(E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine
SMILESCCCCN(C/C=C/CCCCN(Cc1ccc(OC)cc1)c1cc(CCCCN(Cc2ccc(OC)cc2)Cc2ccco2)cc(OC)c1)Cc1ccc(C)cc1
InChIInChI=1S/C51H67N3O4/c1-6-7-30-52(38-43-20-18-42(2)19-21-43)31-12-9-8-10-13-33-54(40-45-24-28-49(56-4)29-25-45)47-35-46(36-51(37-47)57-5)16-11-14-32-53(41-50-17-15-34-58-50)39-44-22-26-48(55-3)27-23-44/h9,12,15,17-29,34-37H,6-8,10-11,13-14,16,30-33,38-41H2,1-5H3/b12-9+
InChIKeyXYQVFWHCRXASLL-FMIVXFBMSA-N
XLogP11.67
TPSA50.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.11
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine with MolForge

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Related Compounds

(E)-N-butyl-N'-[4-methoxy-3-[4-[4-methoxy-N-[(4-methylphenyl)methyl]anilino]butyl]phenyl]-N,N'-bis[(4-methoxyphenyl)methyl]hept-2-ene-1,7-diamine
CID 155056795
N'-(furan-2-ylmethyl)-N'-[(4-methylphenyl)methyl]butane-1,4-diamine
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1-[(E)-dec-4-enyl]-4-methoxybenzene
CID 11288075
ethyl 2-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoacetate
CID 3847451
N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-phenylquinazolin-2-amine
CID 3804747
[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
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4-iodo-N-[(4-methoxyphenyl)methyl]-N-nonylaniline
CID 154621185
N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
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N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine?
The IUPAC name of (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine (CID 155056794) is (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine.
What is the SMILES notation for (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine?
The canonical SMILES for (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine is CCCCN(C/C=C/CCCCN(Cc1ccc(OC)cc1)c1cc(CCCCN(Cc2ccc(OC)cc2)Cc2ccco2)cc(OC)c1)Cc1ccc(C)cc1.
What is the InChIKey of (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine?
The InChIKey is XYQVFWHCRXASLL-FMIVXFBMSA-N. The full InChI is InChI=1S/C51H67N3O4/c1-6-7-30-52(38-43-20-18-42(2)19-21-43)31-12-9-8-10-13-33-54(40-45-24-28-49(56-4)29-25-45)47-35-46(36-51(37-47)57-5)16-11-14-32-53(41-50-17-15-34-58-50)39-44-22-26-48(55-3)27-23-44/h9,12,15,17-29,34-37H,6-8,10-11,13-14,16,30-33,38-41H2,1-5H3/b12-9+.
What are the key properties of (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine?
(E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine has a molecular weight of 786.11 g/mol, XLogP of 11.67, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N'-[3-[4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]-5-methoxyphenyl]-N'-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]hept-2-ene-1,7-diamine is sourced from PubChem (CID 155056794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).