2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid

C16H21N3O5 — CID 119346119

IUPAC2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
SMILESCC1CCN(c2ccc(C(=O)N(C)CC(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N3O5/c1-11-5-7-18(8-6-11)13-4-3-12(9-14(13)19(23)24)16(22)17(2)10-15(20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21)
InChIKeySKZBJKJXAUUVKU-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.99
Rot. Bonds5

About 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid

2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid (PubChem CID 119346119) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
PubChem CID119346119
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
SMILESCC1CCN(c2ccc(C(=O)N(C)CC(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N3O5/c1-11-5-7-18(8-6-11)13-4-3-12(9-14(13)19(23)24)16(22)17(2)10-15(20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21)
InChIKeySKZBJKJXAUUVKU-UHFFFAOYSA-N
XLogP1.99
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.99
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'}

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27788279
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
CID 2960327
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18204669
N-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide
CID 16962507
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid (CID 119346119) is 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid is CC1CCN(c2ccc(C(=O)N(C)CC(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid?
The InChIKey is SKZBJKJXAUUVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-11-5-7-18(8-6-11)13-4-3-12(9-14(13)19(23)24)16(22)17(2)10-15(20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid?
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid has a molecular weight of 335.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid is sourced from PubChem (CID 119346119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).