2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one

C24H29Cl2NO3 — CID 70363586

IUPAC2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C24H29Cl2NO3/c1-27(12-10-16-6-9-20(25)21(26)13-16)11-4-5-17-7-8-18-14-22(29-2)23(30-3)15-19(18)24(17)28/h6,9,13-15,17H,4-5,7-8,10-12H2,1-3H3
InChIKeyHMWBFAVHZDRYQR-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.71
Rot. Bonds9

About 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one

2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 70363586) has the molecular formula C24H29Cl2NO3 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID70363586
Molecular FormulaC24H29Cl2NO3
Molecular Weight450.41 g/mol
Exact Mass449.15
IUPAC Name2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C24H29Cl2NO3/c1-27(12-10-16-6-9-20(25)21(26)13-16)11-4-5-17-7-8-18-14-22(29-2)23(30-3)15-19(18)24(17)28/h6,9,13-15,17H,4-5,7-8,10-12H2,1-3H3
InChIKeyHMWBFAVHZDRYQR-UHFFFAOYSA-N
XLogP5.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one
CID 70363847
(6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl-dimethylazanium
CID 4518460
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-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
CID 158498374
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine
CID 70363619
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 63399483
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride
CID 70363973
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-[(dimethylamino)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 22755555

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one (CID 70363586) is 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(cc1OC)C(=O)C(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HMWBFAVHZDRYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2NO3/c1-27(12-10-16-6-9-20(25)21(26)13-16)11-4-5-17-7-8-18-14-22(29-2)23(30-3)15-19(18)24(17)28/h6,9,13-15,17H,4-5,7-8,10-12H2,1-3H3.
What are the key properties of 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 450.41 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 70363586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).