N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C25H27N2O2+ — CID 8519880

IUPACN-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1ccc([C@@H](NC(=O)C[NH+]2CCc3ccccc3C2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O2/c1-29-23-13-11-21(12-14-23)25(20-8-3-2-4-9-20)26-24(28)18-27-16-15-19-7-5-6-10-22(19)17-27/h2-14,25H,15-18H2,1H3,(H,26,28)/p+1/t25-/m0/s1
InChIKeyFWTMKZABUFRGKJ-VWLOTQADSA-O
MW387.50 g/mol
LogP2.54
Rot. Bonds6

About N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8519880) has the molecular formula C25H27N2O2+ and a molecular weight of 387.50 g/mol. Its IUPAC name is N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8519880
Molecular FormulaC25H27N2O2+
Molecular Weight387.50 g/mol
Exact Mass387.21
IUPAC NameN-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1ccc([C@@H](NC(=O)C[NH+]2CCc3ccccc3C2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O2/c1-29-23-13-11-21(12-14-23)25(20-8-3-2-4-9-20)26-24(28)18-27-16-15-19-7-5-6-10-22(19)17-27/h2-14,25H,15-18H2,1H3,(H,26,28)/p+1/t25-/m0/s1
InChIKeyFWTMKZABUFRGKJ-VWLOTQADSA-O
XLogP2.54
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide with MolForge

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Related Compounds

N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519876
N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897216
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8692831
2-(4-methoxyphenyl)-N-[phenyl-(4-phenylphenyl)methyl]acetamide
CID 2964251
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
2-cyclopentyl-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 18166406
2-anilino-N-[bis(4-methoxyphenyl)methyl]acetamide
CID 18197509
2-(3-methoxyphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 51187291
phenyl N-[(4-methoxyphenyl)-phenylmethyl]carbamate
CID 101077412
N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 24649004
[(S)-(4-methoxyphenyl)-phenylmethyl]urea
CID 870966
N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 24649003

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8519880) is N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is COc1ccc([C@@H](NC(=O)C[NH+]2CCc3ccccc3C2)c2ccccc2)cc1.
What is the InChIKey of N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is FWTMKZABUFRGKJ-VWLOTQADSA-O. The full InChI is InChI=1S/C25H26N2O2/c1-29-23-13-11-21(12-14-23)25(20-8-3-2-4-9-20)26-24(28)18-27-16-15-19-7-5-6-10-22(19)17-27/h2-14,25H,15-18H2,1H3,(H,26,28)/p+1/t25-/m0/s1.
What are the key properties of N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 387.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8519880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).