N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

C32H40N2O5 — CID 11734173

IUPACN-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESCCCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C32H40N2O5/c1-6-7-16-33-32(35)31(23-11-9-8-10-12-23)34-17-15-24-20-29(38-4)30(39-5)21-25(24)26(34)18-22-13-14-27(36-2)28(19-22)37-3/h8-14,19-21,26,31H,6-7,15-18H2,1-5H3,(H,33,35)
InChIKeyIHCFTGHARRXKNR-UHFFFAOYSA-N
MW532.68 g/mol
LogP5.52
Rot. Bonds12

About N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (PubChem CID 11734173) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
PubChem CID11734173
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC NameN-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESCCCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C32H40N2O5/c1-6-7-16-33-32(35)31(23-11-9-8-10-12-23)34-17-15-24-20-29(38-4)30(39-5)21-25(24)26(34)18-22-13-14-27(36-2)28(19-22)37-3/h8-14,19-21,26,31H,6-7,15-18H2,1-5H3,(H,33,35)
InChIKeyIHCFTGHARRXKNR-UHFFFAOYSA-N
XLogP5.52
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The IUPAC name of N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (CID 11734173) is N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The canonical SMILES for N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is CCCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1.
What is the InChIKey of N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The InChIKey is IHCFTGHARRXKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-6-7-16-33-32(35)31(23-11-9-8-10-12-23)34-17-15-24-20-29(38-4)30(39-5)21-25(24)26(34)18-22-13-14-27(36-2)28(19-22)37-3/h8-14,19-21,26,31H,6-7,15-18H2,1-5H3,(H,33,35).
What are the key properties of N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide has a molecular weight of 532.68 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 11734173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).