1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one

C27H39NO3 — CID 71048275

IUPAC1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C27H39NO3/c1-7-25(29)23-13-11-22(12-14-23)24(20(2)3)9-8-17-28(4)18-16-21-10-15-26(30-5)27(19-21)31-6/h10-15,19-20,24H,7-9,16-18H2,1-6H3
InChIKeyFOWCUVNEUMLQGJ-UHFFFAOYSA-N
MW425.61 g/mol
LogP5.99
Rot. Bonds13

About 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one

1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one (PubChem CID 71048275) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one
PubChem CID71048275
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C27H39NO3/c1-7-25(29)23-13-11-22(12-14-23)24(20(2)3)9-8-17-28(4)18-16-21-10-15-26(30-5)27(19-21)31-6/h10-15,19-20,24H,7-9,16-18H2,1-6H3
InChIKeyFOWCUVNEUMLQGJ-UHFFFAOYSA-N
XLogP5.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
CID 173401723
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid
CID 67936209
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(1-phenylethyl)propanamide
CID 5166106
2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid
CID 67770027
propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
CID 25130322
3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate
CID 59793356
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride
CID 70063996
4-cyano-N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]benzamide
CID 70065643

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one (CID 71048275) is 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one is CCC(=O)c1ccc(C(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)cc1.
What is the InChIKey of 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one?
The InChIKey is FOWCUVNEUMLQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-7-25(29)23-13-11-22(12-14-23)24(20(2)3)9-8-17-28(4)18-16-21-10-15-26(30-5)27(19-21)31-6/h10-15,19-20,24H,7-9,16-18H2,1-6H3.
What are the key properties of 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one?
1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one has a molecular weight of 425.61 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one is sourced from PubChem (CID 71048275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).