(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

C53H69N3O4 — CID 155056795

IUPAC(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
SMILESCCCCN(C/C=C/CCCCN(Cc1ccc(OC)cc1)c1ccc(OC)c(CCCCN(Cc2ccc(C)cc2)c2ccc(OC)cc2)c1)Cc1ccc(OC)cc1
InChIInChI=1S/C53H69N3O4/c1-7-8-35-54(40-44-21-28-50(57-3)29-22-44)36-13-10-9-11-14-37-56(42-46-23-30-51(58-4)31-24-46)49-27-34-53(60-6)47(39-49)16-12-15-38-55(41-45-19-17-43(2)18-20-45)48-25-32-52(59-5)33-26-48/h10,13,17-34,39H,7-9,11-12,14-16,35-38,40-42H2,1-6H3/b13-10+
InChIKeyQOIVHAGJKDVEFX-JLHYYAGUSA-N
MW812.15 g/mol
LogP12.09
Rot. Bonds27

About (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

(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 (PubChem CID 155056795) has the molecular formula C53H69N3O4 and a molecular weight of 812.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155056795
Molecular FormulaC53H69N3O4
Molecular Weight812.15 g/mol
Exact Mass811.53
IUPAC Name(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
SMILESCCCCN(C/C=C/CCCCN(Cc1ccc(OC)cc1)c1ccc(OC)c(CCCCN(Cc2ccc(C)cc2)c2ccc(OC)cc2)c1)Cc1ccc(OC)cc1
InChIInChI=1S/C53H69N3O4/c1-7-8-35-54(40-44-21-28-50(57-3)29-22-44)36-13-10-9-11-14-37-56(42-46-23-30-51(58-4)31-24-46)49-27-34-53(60-6)47(39-49)16-12-15-38-55(41-45-19-17-43(2)18-20-45)48-25-32-52(59-5)33-26-48/h10,13,17-34,39H,7-9,11-12,14-16,35-38,40-42H2,1-6H3/b13-10+
InChIKeyQOIVHAGJKDVEFX-JLHYYAGUSA-N
XLogP12.09
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.15
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN(C/C=C/CCCCN(Cc1ccc(OC)cc1)c1ccc(OC)c(CCCCN(Cc2ccc(C)cc2)c2ccc(OC)cc2)c1)Cc1ccc(OC)cc1.
What is the InChIKey of (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?
The InChIKey is QOIVHAGJKDVEFX-JLHYYAGUSA-N. The full InChI is InChI=1S/C53H69N3O4/c1-7-8-35-54(40-44-21-28-50(57-3)29-22-44)36-13-10-9-11-14-37-56(42-46-23-30-51(58-4)31-24-46)49-27-34-53(60-6)47(39-49)16-12-15-38-55(41-45-19-17-43(2)18-20-45)48-25-32-52(59-5)33-26-48/h10,13,17-34,39H,7-9,11-12,14-16,35-38,40-42H2,1-6H3/b13-10+.
What are the key properties of (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?
(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 has a molecular weight of 812.15 g/mol, XLogP of 12.09, 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'-[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 is sourced from PubChem (CID 155056795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).