methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate

C20H22N4O5 — CID 17274872

IUPACmethyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H22N4O5/c1-22-9-11-23(12-10-22)18-8-5-15(20(26)29-2)13-17(18)21-19(25)14-3-6-16(7-4-14)24(27)28/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeySIPDRMPIXXCAMI-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.39
Rot. Bonds5

About methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate

methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate (PubChem CID 17274872) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
PubChem CID17274872
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Namemethyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H22N4O5/c1-22-9-11-23(12-10-22)18-8-5-15(20(26)29-2)13-17(18)21-19(25)14-3-6-16(7-4-14)24(27)28/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeySIPDRMPIXXCAMI-UHFFFAOYSA-N
XLogP2.39
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 17313314
4-fluoro-3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127046421
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1H-indazole-6-carboxamide
CID 127047374

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate (CID 17274872) is methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate?
The InChIKey is SIPDRMPIXXCAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-22-9-11-23(12-10-22)18-8-5-15(20(26)29-2)13-17(18)21-19(25)14-3-6-16(7-4-14)24(27)28/h3-8,13H,9-12H2,1-2H3,(H,21,25).
What are the key properties of methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate?
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 17274872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).