1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid

C22H25N3O5 — CID 110495412

IUPAC1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCc1c(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O5/c1-15-19(7-4-8-20(15)25(29)30)21(26)23(2)14-16-5-3-6-18(13-16)24-11-9-17(10-12-24)22(27)28/h3-8,13,17H,9-12,14H2,1-2H3,(H,27,28)
InChIKeySCPFJXMGYIJAHR-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.48
Rot. Bonds6

About 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid

1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110495412) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110495412
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCc1c(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O5/c1-15-19(7-4-8-20(15)25(29)30)21(26)23(2)14-16-5-3-6-18(13-16)24-11-9-17(10-12-24)22(27)28/h3-8,13,17H,9-12,14H2,1-2H3,(H,27,28)
InChIKeySCPFJXMGYIJAHR-UHFFFAOYSA-N
XLogP3.48
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.48
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

1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495411
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495379
N,2-dimethyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117285
1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495402
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495389
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 27822984
1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593
1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504610
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110495412) is 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid is Cc1c(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is SCPFJXMGYIJAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-19(7-4-8-20(15)25(29)30)21(26)23(2)14-16-5-3-6-18(13-16)24-11-9-17(10-12-24)22(27)28/h3-8,13,17H,9-12,14H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110495412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).