methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate

C24H32N3O4+ — CID 155115219

IUPACmethyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(CC(N)O)CCCC(c2ccccc2)C1
InChIInChI=1S/C24H31N3O4/c1-17-8-6-12-20(24(30)31-2)23(17)26-22(29)16-27(15-21(25)28)13-7-11-19(14-27)18-9-4-3-5-10-18/h3-6,8-10,12,19,21,28H,7,11,13-16,25H2,1-2H3/p+1
InChIKeyWGLUKRGQXHTHFR-UHFFFAOYSA-O
MW426.54 g/mol
LogP2.39
Rot. Bonds7

About methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate

methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate (PubChem CID 155115219) has the molecular formula C24H32N3O4+ and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
PubChem CID155115219
Molecular FormulaC24H32N3O4+
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Namemethyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(CC(N)O)CCCC(c2ccccc2)C1
InChIInChI=1S/C24H31N3O4/c1-17-8-6-12-20(24(30)31-2)23(17)26-22(29)16-27(15-21(25)28)13-7-11-19(14-27)18-9-4-3-5-10-18/h3-6,8-10,12,19,21,28H,7,11,13-16,25H2,1-2H3/p+1
InChIKeyWGLUKRGQXHTHFR-UHFFFAOYSA-O
XLogP2.39
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate 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

2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 155615585
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate
CID 155115308
N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen
CID 176531230
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)propanamide
CID 155615643
methyl 3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 86997342
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
CID 155615690

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate (CID 155115219) is methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate is COC(=O)c1cccc(C)c1NC(=O)C[N+]1(CC(N)O)CCCC(c2ccccc2)C1.
What is the InChIKey of methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate?
The InChIKey is WGLUKRGQXHTHFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O4/c1-17-8-6-12-20(24(30)31-2)23(17)26-22(29)16-27(15-21(25)28)13-7-11-19(14-27)18-9-4-3-5-10-18/h3-6,8-10,12,19,21,28H,7,11,13-16,25H2,1-2H3/p+1.
What are the key properties of methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate?
methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate has a molecular weight of 426.54 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 155115219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).