N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane

C46H62N4O5S — CID 142818089

IUPACN-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane
SMILESCC.CC/N=C(/C=C(\C)CN1CCC(N(Cc2ccc(-c3cc(COC)c(OC)c(OC)c3)nc2)c2cccc(SC)c2)CC1)c1cc(OC)c(C)c(OC)c1
InChIInChI=1S/C44H56N4O5S.C2H6/c1-10-45-40(34-22-41(50-5)31(3)42(23-34)51-6)20-30(2)27-47-18-16-36(17-19-47)48(37-12-11-13-38(25-37)54-9)28-32-14-15-39(46-26-32)33-21-35(29-49-4)44(53-8)43(24-33)52-7;1-2/h11-15,20-26,36H,10,16-19,27-29H2,1-9H3;1-2H3/b30-20+,45-40-;
InChIKeyFHYMOLIHKFKOMQ-YQEPLWOQSA-N
MW783.09 g/mol
LogP9.91
Rot. Bonds17

About N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane

N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane (PubChem CID 142818089) has the molecular formula C46H62N4O5S and a molecular weight of 783.09 g/mol. Its IUPAC name is N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane.

Molecular Properties

Compound NameN-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane
PubChem CID142818089
Molecular FormulaC46H62N4O5S
Molecular Weight783.09 g/mol
Exact Mass782.44
IUPAC NameN-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane
SMILESCC.CC/N=C(/C=C(\C)CN1CCC(N(Cc2ccc(-c3cc(COC)c(OC)c(OC)c3)nc2)c2cccc(SC)c2)CC1)c1cc(OC)c(C)c(OC)c1
InChIInChI=1S/C44H56N4O5S.C2H6/c1-10-45-40(34-22-41(50-5)31(3)42(23-34)51-6)20-30(2)27-47-18-16-36(17-19-47)48(37-12-11-13-38(25-37)54-9)28-32-14-15-39(46-26-32)33-21-35(29-49-4)44(53-8)43(24-33)52-7;1-2/h11-15,20-26,36H,10,16-19,27-29H2,1-9H3;1-2H3/b30-20+,45-40-;
InChIKeyFHYMOLIHKFKOMQ-YQEPLWOQSA-N
XLogP9.91
TPSA77.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.09
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane?
The IUPAC name of N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane (CID 142818089) is N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane.
What is the SMILES notation for N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane?
The canonical SMILES for N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane is CC.CC/N=C(/C=C(\C)CN1CCC(N(Cc2ccc(-c3cc(COC)c(OC)c(OC)c3)nc2)c2cccc(SC)c2)CC1)c1cc(OC)c(C)c(OC)c1.
What is the InChIKey of N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane?
The InChIKey is FHYMOLIHKFKOMQ-YQEPLWOQSA-N. The full InChI is InChI=1S/C44H56N4O5S.C2H6/c1-10-45-40(34-22-41(50-5)31(3)42(23-34)51-6)20-30(2)27-47-18-16-36(17-19-47)48(37-12-11-13-38(25-37)54-9)28-32-14-15-39(46-26-32)33-21-35(29-49-4)44(53-8)43(24-33)52-7;1-2/h11-15,20-26,36H,10,16-19,27-29H2,1-9H3;1-2H3/b30-20+,45-40-;.
What are the key properties of N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane?
N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane has a molecular weight of 783.09 g/mol, XLogP of 9.91, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-3-pyridinyl]methyl]-1-[(E)-4-(3,5-dimethoxy-4-methylphenyl)-4-ethylimino-2-methylbut-2-enyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine;ethane is sourced from PubChem (CID 142818089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).