4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid

C20H32N4O4 — CID 175428489

IUPAC4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCCc1cc(N)c(OC)cc1N1CCC(N2CCN(C(=O)O)C(CO)C2)CC1
InChIInChI=1S/C20H32N4O4/c1-3-14-10-17(21)19(28-2)11-18(14)22-6-4-15(5-7-22)23-8-9-24(20(26)27)16(12-23)13-25/h10-11,15-16,25H,3-9,12-13,21H2,1-2H3,(H,26,27)
InChIKeyNGPMUUFDCGQBFM-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.47
Rot. Bonds5

About 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid

4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 175428489) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID175428489
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCCc1cc(N)c(OC)cc1N1CCC(N2CCN(C(=O)O)C(CO)C2)CC1
InChIInChI=1S/C20H32N4O4/c1-3-14-10-17(21)19(28-2)11-18(14)22-6-4-15(5-7-22)23-8-9-24(20(26)27)16(12-23)13-25/h10-11,15-16,25H,3-9,12-13,21H2,1-2H3,(H,26,27)
InChIKeyNGPMUUFDCGQBFM-UHFFFAOYSA-N
XLogP1.47
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-methoxy-4-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]aniline
CID 177085199
ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
CID 167595027
tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 172541462
2,5-dimethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452610
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]methanol
CID 107258751
2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane
CID 164871158
CID 163933278
CID 163933278
5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyaniline
CID 59452960
tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate
CID 167273532
4-(2,6-diazaspiro[3.3]heptan-2-yl)-5-ethyl-2-methoxyaniline
CID 168834086

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid (CID 175428489) is 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid is CCc1cc(N)c(OC)cc1N1CCC(N2CCN(C(=O)O)C(CO)C2)CC1.
What is the InChIKey of 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is NGPMUUFDCGQBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-3-14-10-17(21)19(28-2)11-18(14)22-6-4-15(5-7-22)23-8-9-24(20(26)27)16(12-23)13-25/h10-11,15-16,25H,3-9,12-13,21H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175428489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).