methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate

C21H23N3O5 — CID 47054358

IUPACmethyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H23N3O5/c1-29-21(26)18-14-17(24(27)28)7-8-19(18)23-11-9-16(10-12-23)22-20(25)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3,(H,22,25)
InChIKeyRHXALKFIULGDQP-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.71
Rot. Bonds6

About methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate

methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate (PubChem CID 47054358) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
PubChem CID47054358
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H23N3O5/c1-29-21(26)18-14-17(24(27)28)7-8-19(18)23-11-9-16(10-12-23)22-20(25)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3,(H,22,25)
InChIKeyRHXALKFIULGDQP-UHFFFAOYSA-N
XLogP2.71
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate 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

[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 27721867
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
CID 3888075
[(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
CID 25354760
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649650
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate
CID 172590969
N-(2-methoxyethyl)-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzamide
CID 42847988
N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
CID 47053983

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate?
The IUPAC name of methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate (CID 47054358) is methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate is COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)Cc2ccccc2)CC1.
What is the InChIKey of methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate?
The InChIKey is RHXALKFIULGDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-29-21(26)18-14-17(24(27)28)7-8-19(18)23-11-9-16(10-12-23)22-20(25)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3,(H,22,25).
What are the key properties of methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate?
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate has a molecular weight of 397.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate is sourced from PubChem (CID 47054358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).