methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate

C20H20ClN3O5 — CID 34267022

IUPACmethyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H20ClN3O5/c1-29-20(26)15-11-13(5-7-17(15)21)22-19(25)16-12-14(24(27)28)6-8-18(16)23-9-3-2-4-10-23/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25)
InChIKeyZWGQXEDAJZIZJG-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.28
Rot. Bonds5

About methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate

methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate (PubChem CID 34267022) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
PubChem CID34267022
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Namemethyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H20ClN3O5/c1-29-20(26)15-11-13(5-7-17(15)21)22-19(25)16-12-14(24(27)28)6-8-18(16)23-9-3-2-4-10-23/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25)
InChIKeyZWGQXEDAJZIZJG-UHFFFAOYSA-N
XLogP4.28
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.28
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

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-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55329333
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42756992
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 43914936
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23101086
4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 28688268

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate (CID 34267022) is methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate is COC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate?
The InChIKey is ZWGQXEDAJZIZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-29-20(26)15-11-13(5-7-17(15)21)22-19(25)16-12-14(24(27)28)6-8-18(16)23-9-3-2-4-10-23/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25).
What are the key properties of methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate?
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate has a molecular weight of 417.85 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate is sourced from PubChem (CID 34267022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).