N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide

C19H20N4O5 — CID 39753269

IUPACN-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O5/c1-13-5-6-14(11-18(13)23(27)28)20-19(24)16-12-15(22(25)26)7-8-17(16)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,24)
InChIKeyYJFSOOHEJAKLHT-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.05
Rot. Bonds5

About N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide

N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 39753269) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID39753269
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC NameN-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O5/c1-13-5-6-14(11-18(13)23(27)28)20-19(24)16-12-15(22(25)26)7-8-17(16)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,24)
InChIKeyYJFSOOHEJAKLHT-UHFFFAOYSA-N
XLogP4.05
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.05
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'}

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Related Compounds

2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 28674601
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55817771
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55329333

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide (CID 39753269) is N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is YJFSOOHEJAKLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-13-5-6-14(11-18(13)23(27)28)20-19(24)16-12-15(22(25)26)7-8-17(16)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,24).
What are the key properties of N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide?
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 384.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 39753269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).