4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline

C29H35ClN2O5 — CID 58958175

IUPAC4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline
SMILESCOc1ccc(CCC2c3cc(OC)c(OC)cc3CCN2CCOc2cc(N)ccc2Cl)cc1OC
InChIInChI=1S/C29H35ClN2O5/c1-33-25-10-6-19(15-27(25)34-2)5-9-24-22-18-29(36-4)28(35-3)16-20(22)11-12-32(24)13-14-37-26-17-21(31)7-8-23(26)30/h6-8,10,15-18,24H,5,9,11-14,31H2,1-4H3
InChIKeyIIAGOFXDWNOTAG-UHFFFAOYSA-N
MW527.06 g/mol
LogP5.57
Rot. Bonds11

About 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline

4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline (PubChem CID 58958175) has the molecular formula C29H35ClN2O5 and a molecular weight of 527.06 g/mol. Its IUPAC name is 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline.

Molecular Properties

Compound Name4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline
PubChem CID58958175
Molecular FormulaC29H35ClN2O5
Molecular Weight527.06 g/mol
Exact Mass526.22
IUPAC Name4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline
SMILESCOc1ccc(CCC2c3cc(OC)c(OC)cc3CCN2CCOc2cc(N)ccc2Cl)cc1OC
InChIInChI=1S/C29H35ClN2O5/c1-33-25-10-6-19(15-27(25)34-2)5-9-24-22-18-29(36-4)28(35-3)16-20(22)11-12-32(24)13-14-37-26-17-21(31)7-8-23(26)30/h6-8,10,15-18,24H,5,9,11-14,31H2,1-4H3
InChIKeyIIAGOFXDWNOTAG-UHFFFAOYSA-N
XLogP5.57
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.06
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline?
The IUPAC name of 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline (CID 58958175) is 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline.
What is the SMILES notation for 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline?
The canonical SMILES for 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline is COc1ccc(CCC2c3cc(OC)c(OC)cc3CCN2CCOc2cc(N)ccc2Cl)cc1OC.
What is the InChIKey of 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline?
The InChIKey is IIAGOFXDWNOTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O5/c1-33-25-10-6-19(15-27(25)34-2)5-9-24-22-18-29(36-4)28(35-3)16-20(22)11-12-32(24)13-14-37-26-17-21(31)7-8-23(26)30/h6-8,10,15-18,24H,5,9,11-14,31H2,1-4H3.
What are the key properties of 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline?
4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline has a molecular weight of 527.06 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline is sourced from PubChem (CID 58958175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).