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

C21H23N3O5 — CID 119353096

IUPAC2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
SMILESCC1CCN(c2ccc(C(=O)Nc3ccccc3CC(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H23N3O5/c1-14-8-10-23(11-9-14)18-7-6-16(12-19(18)24(28)29)21(27)22-17-5-3-2-4-15(17)13-20(25)26/h2-7,12,14H,8-11,13H2,1H3,(H,22,27)(H,25,26)
InChIKeyFMVAJJVREFBMFN-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.71
Rot. Bonds6

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

2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid (PubChem CID 119353096) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
PubChem CID119353096
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
SMILESCC1CCN(c2ccc(C(=O)Nc3ccccc3CC(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H23N3O5/c1-14-8-10-23(11-9-14)18-7-6-16(12-19(18)24(28)29)21(27)22-17-5-3-2-4-15(17)13-20(25)26/h2-7,12,14H,8-11,13H2,1H3,(H,22,27)(H,25,26)
InChIKeyFMVAJJVREFBMFN-UHFFFAOYSA-N
XLogP3.71
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.71
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

N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 55388997
4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112827621
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 52896657
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 43914684
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide
CID 23937573
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17098689
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid (CID 119353096) is 2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid is CC1CCN(c2ccc(C(=O)Nc3ccccc3CC(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid?
The InChIKey is FMVAJJVREFBMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14-8-10-23(11-9-14)18-7-6-16(12-19(18)24(28)29)21(27)22-17-5-3-2-4-15(17)13-20(25)26/h2-7,12,14H,8-11,13H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid?
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid has a molecular weight of 397.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119353096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).