4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine

C30H37NO3 — CID 67935744

IUPAC4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1cc(OC)cc(CCc2ccc(OC)c(OC)c2)c1/C=C\c1ccccc1
InChIInChI=1S/C30H37NO3/c1-22(31-2)11-15-25-20-27(32-3)21-26(28(25)17-13-23-9-7-6-8-10-23)16-12-24-14-18-29(33-4)30(19-24)34-5/h6-10,13-14,17-22,31H,11-12,15-16H2,1-5H3/b17-13-
InChIKeyLYXXHMUXOGPIHP-LGMDPLHJSA-N
MW459.63 g/mol
LogP6.21
Rot. Bonds12

About 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine

4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine (PubChem CID 67935744) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
PubChem CID67935744
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1cc(OC)cc(CCc2ccc(OC)c(OC)c2)c1/C=C\c1ccccc1
InChIInChI=1S/C30H37NO3/c1-22(31-2)11-15-25-20-27(32-3)21-26(28(25)17-13-23-9-7-6-8-10-23)16-12-24-14-18-29(33-4)30(19-24)34-5/h6-10,13-14,17-22,31H,11-12,15-16H2,1-5H3/b17-13-
InChIKeyLYXXHMUXOGPIHP-LGMDPLHJSA-N
XLogP6.21
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine
CID 67935590
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
CID 67935695
1,2-dimethoxy-4-[2-[2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 170457351
4-(5-ethyl-2-methoxyphenyl)-N-methylbutan-2-amine
CID 112517862
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
2-(3,4-dimethoxyphenyl)ethyl-bis[(E)-3-phenylprop-2-enyl]azanium
CID 7323689
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxybenzene
CID 54567492
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
5-(3-fluoro-4-methoxyphenyl)-N-methylpentan-2-amine
CID 64503531
3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 3145412
3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 808594
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)propan-2-amine
CID 119164539

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine?
The IUPAC name of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine (CID 67935744) is 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine.
What is the SMILES notation for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine?
The canonical SMILES for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine is CNC(C)CCc1cc(OC)cc(CCc2ccc(OC)c(OC)c2)c1/C=C\c1ccccc1.
What is the InChIKey of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine?
The InChIKey is LYXXHMUXOGPIHP-LGMDPLHJSA-N. The full InChI is InChI=1S/C30H37NO3/c1-22(31-2)11-15-25-20-27(32-3)21-26(28(25)17-13-23-9-7-6-8-10-23)16-12-24-14-18-29(33-4)30(19-24)34-5/h6-10,13-14,17-22,31H,11-12,15-16H2,1-5H3/b17-13-.
What are the key properties of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine?
4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine has a molecular weight of 459.63 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine is sourced from PubChem (CID 67935744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).