1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride

C16H22ClN3O5 — CID 119907912

IUPAC1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C16H21N3O5.ClH/c1-11-2-3-13(19(23)24)10-14(11)17-15(20)6-9-18-7-4-12(5-8-18)16(21)22;/h2-3,10,12H,4-9H2,1H3,(H,17,20)(H,21,22);1H
InChIKeyNGTBGLSOSLAMNF-UHFFFAOYSA-N
MW371.82 g/mol
LogP2.45
Rot. Bonds6

About 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride

1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119907912) has the molecular formula C16H22ClN3O5 and a molecular weight of 371.82 g/mol. Its IUPAC name is 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119907912
Molecular FormulaC16H22ClN3O5
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C16H21N3O5.ClH/c1-11-2-3-13(19(23)24)10-14(11)17-15(20)6-9-18-7-4-12(5-8-18)16(21)22;/h2-3,10,12H,4-9H2,1H3,(H,17,20)(H,21,22);1H
InChIKeyNGTBGLSOSLAMNF-UHFFFAOYSA-N
XLogP2.45
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.45
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 110899307
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856375
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909354
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride (CID 119907912) is 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride is Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCC(C(=O)O)CC1.Cl.
What is the InChIKey of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is NGTBGLSOSLAMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5.ClH/c1-11-2-3-13(19(23)24)10-14(11)17-15(20)6-9-18-7-4-12(5-8-18)16(21)22;/h2-3,10,12H,4-9H2,1H3,(H,17,20)(H,21,22);1H.
What are the key properties of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride?
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 371.82 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119907912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).