N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C23H31N2O3+ — CID 7643447

IUPACN-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCCCc1ccc(NC(=O)C[NH+]2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C23H30N2O3/c1-4-5-6-17-7-9-20(10-8-17)24-23(26)16-25-12-11-18-13-21(27-2)22(28-3)14-19(18)15-25/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3,(H,24,26)/p+1
InChIKeyPEDSAUZHFQRXQM-UHFFFAOYSA-O
MW383.51 g/mol
LogP2.63
Rot. Bonds8

About N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 7643447) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID7643447
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC NameN-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCCCc1ccc(NC(=O)C[NH+]2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C23H30N2O3/c1-4-5-6-17-7-9-20(10-8-17)24-23(26)16-25-12-11-18-13-21(27-2)22(28-3)14-19(18)15-25/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3,(H,24,26)/p+1
InChIKeyPEDSAUZHFQRXQM-UHFFFAOYSA-O
XLogP2.63
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2086330
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2107540
N-(2,3-dichlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760687
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531109
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
CID 2071397
N-(4-butylphenyl)-2,4,5-trimethoxybenzamide
CID 9442098
N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8992883
N-(3,5-dichloro-2-pyridinyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8786566
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 8760768

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 7643447) is N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is CCCCc1ccc(NC(=O)C[NH+]2CCc3cc(OC)c(OC)cc3C2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is PEDSAUZHFQRXQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-4-5-6-17-7-9-20(10-8-17)24-23(26)16-25-12-11-18-13-21(27-2)22(28-3)14-19(18)15-25/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3,(H,24,26)/p+1.
What are the key properties of N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 383.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 7643447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).