N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide

C23H26N3O3+ — CID 7130479

IUPACN-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide
SMILESCOc1ccc(CCNc2ccc(C(=O)NCc3ccccc3)c[nH+]2)cc1OC
InChIInChI=1S/C23H25N3O3/c1-28-20-10-8-17(14-21(20)29-2)12-13-24-22-11-9-19(16-25-22)23(27)26-15-18-6-4-3-5-7-18/h3-11,14,16H,12-13,15H2,1-2H3,(H,24,25)(H,26,27)/p+1
InChIKeyYGPQVKQVAVAOLE-UHFFFAOYSA-O
MW392.48 g/mol
LogP3.10
Rot. Bonds9

About N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide

N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide (PubChem CID 7130479) has the molecular formula C23H26N3O3+ and a molecular weight of 392.48 g/mol. Its IUPAC name is N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide
PubChem CID7130479
Molecular FormulaC23H26N3O3+
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC NameN-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide
SMILESCOc1ccc(CCNc2ccc(C(=O)NCc3ccccc3)c[nH+]2)cc1OC
InChIInChI=1S/C23H25N3O3/c1-28-20-10-8-17(14-21(20)29-2)12-13-24-22-11-9-19(16-25-22)23(27)26-15-18-6-4-3-5-7-18/h3-11,14,16H,12-13,15H2,1-2H3,(H,24,25)(H,26,27)/p+1
InChIKeyYGPQVKQVAVAOLE-UHFFFAOYSA-O
XLogP3.10
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109346649
N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
CID 107023018
6-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 1447920
4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353
N-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109121525
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
N-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109350430
N-[(3,4-dimethoxyphenyl)methyl]-4-(phenoxymethyl)benzamide
CID 112789277
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide?
The IUPAC name of N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide (CID 7130479) is N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide is COc1ccc(CCNc2ccc(C(=O)NCc3ccccc3)c[nH+]2)cc1OC.
What is the InChIKey of N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide?
The InChIKey is YGPQVKQVAVAOLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O3/c1-28-20-10-8-17(14-21(20)29-2)12-13-24-22-11-9-19(16-25-22)23(27)26-15-18-6-4-3-5-7-18/h3-11,14,16H,12-13,15H2,1-2H3,(H,24,25)(H,26,27)/p+1.
What are the key properties of N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide?
N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 7130479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).