1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid

C21H23N3O5 — CID 119168487

IUPAC1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5/c1-22(17-9-5-6-10-18(17)24(28)29)15-19(25)23-13-11-21(12-14-23,20(26)27)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,26,27)
InChIKeyZUXSZQGQTYWSTI-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.68
Rot. Bonds6

About 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119168487) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID119168487
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5/c1-22(17-9-5-6-10-18(17)24(28)29)15-19(25)23-13-11-21(12-14-23,20(26)27)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,26,27)
InChIKeyZUXSZQGQTYWSTI-UHFFFAOYSA-N
XLogP2.68
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid 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

5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118063
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119637181
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512896
1-[5-(dimethylamino)-5-oxopentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168522
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 47014309
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119632762
1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119467944
1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 75428742
2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 119206374
N-[1-(aminomethyl)cyclopentyl]-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119566647

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid (CID 119168487) is 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is ZUXSZQGQTYWSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-22(17-9-5-6-10-18(17)24(28)29)15-19(25)23-13-11-21(12-14-23,20(26)27)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,26,27).
What are the key properties of 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119168487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).