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

C30H37NO3 — CID 67935695

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
SMILESCOc1ccc(/C=C\c2ccccc2)c(CCC(C)N(C)CCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C30H37NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,12-13,15-18,21-23H,11,14,19-20H2,1-5H3/b15-12-
InChIKeyYJUODLGMPDGVOD-QINSGFPZSA-N
MW459.63 g/mol
LogP6.38
Rot. Bonds12

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine (PubChem CID 67935695) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
PubChem CID67935695
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
SMILESCOc1ccc(/C=C\c2ccccc2)c(CCC(C)N(C)CCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C30H37NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,12-13,15-18,21-23H,11,14,19-20H2,1-5H3/b15-12-
InChIKeyYJUODLGMPDGVOD-QINSGFPZSA-N
XLogP6.38
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
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
4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
CID 67935744
2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethenyl]phenyl]-N,N-dimethylethanamine
CID 927476
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide
CID 54036122
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-ethylpropanamide
CID 8681988
1,2-dimethoxy-4-[2-[2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 170457351
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042024
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(2-ethoxyphenyl)propanamide
CID 9461387
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
N-methyl-4-phenyl-N-(2-phenylethyl)butan-2-amine;hydrochloride
CID 158803245
5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 3996326

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine (CID 67935695) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine is COc1ccc(/C=C\c2ccccc2)c(CCC(C)N(C)CCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine?
The InChIKey is YJUODLGMPDGVOD-QINSGFPZSA-N. The full InChI is InChI=1S/C30H37NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,12-13,15-18,21-23H,11,14,19-20H2,1-5H3/b15-12-.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine has a molecular weight of 459.63 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine is sourced from PubChem (CID 67935695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).