N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

C22H27N2O2+ — CID 6970343

IUPACN-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESO=C(NC[C@H]1CCCO1)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H26N2O2/c25-22(23-14-21-6-3-13-26-21)19-9-7-17(8-10-19)15-24-12-11-18-4-1-2-5-20(18)16-24/h1-2,4-5,7-10,21H,3,6,11-16H2,(H,23,25)/p+1/t21-/m1/s1
InChIKeyDDURLEQBJRAPLQ-OAQYLSRUSA-O
MW351.47 g/mol
LogP1.74
Rot. Bonds5

About N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (PubChem CID 6970343) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
PubChem CID6970343
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC NameN-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESO=C(NC[C@H]1CCCO1)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H26N2O2/c25-22(23-14-21-6-3-13-26-21)19-9-7-17(8-10-19)15-24-12-11-18-4-1-2-5-20(18)16-24/h1-2,4-5,7-10,21H,3,6,11-16H2,(H,23,25)/p+1/t21-/m1/s1
InChIKeyDDURLEQBJRAPLQ-OAQYLSRUSA-O
XLogP1.74
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(morpholin-4-ium-4-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6946389
N-(oxolan-2-ylmethyl)-4-(phenoxymethyl)benzamide
CID 24684666
4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
4-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 18160219
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
4-(aminomethyl)-N-(oxan-2-ylmethyl)benzamide;hydrochloride
CID 119300314
4-(azepan-1-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 43921278
trifluoro-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]boranuide
CID 99738286
[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
CID 99773201
4-[(2-chlorophenoxy)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19578710

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (CID 6970343) is N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is O=C(NC[C@H]1CCCO1)c1ccc(C[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The InChIKey is DDURLEQBJRAPLQ-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H26N2O2/c25-22(23-14-21-6-3-13-26-21)19-9-7-17(8-10-19)15-24-12-11-18-4-1-2-5-20(18)16-24/h1-2,4-5,7-10,21H,3,6,11-16H2,(H,23,25)/p+1/t21-/m1/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide has a molecular weight of 351.47 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is sourced from PubChem (CID 6970343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).