(4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid

C37H36N8O7 — CID 158642895

IUPAC(4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])cn1.CN(c1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C24H25N5O3.C13H11N3O4/c1-26(23-12-11-22(17-25-23)29(31)32)21-9-7-20(8-10-21)24(30)28-15-13-27(14-16-28)18-19-5-3-2-4-6-19;1-15(10-4-2-9(3-5-10)13(17)18)12-7-6-11(8-14-12)16(19)20/h2-12,17H,13-16,18H2,1H3;2-8H,1H3,(H,17,18)
InChIKeyIAPMNCOVQWRBRR-UHFFFAOYSA-N
MW704.74 g/mol
LogP6.17
Rot. Bonds10

About (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid

(4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid (PubChem CID 158642895) has the molecular formula C37H36N8O7 and a molecular weight of 704.74 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid
PubChem CID158642895
Molecular FormulaC37H36N8O7
Molecular Weight704.74 g/mol
Exact Mass704.27
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])cn1.CN(c1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C24H25N5O3.C13H11N3O4/c1-26(23-12-11-22(17-25-23)29(31)32)21-9-7-20(8-10-21)24(30)28-15-13-27(14-16-28)18-19-5-3-2-4-6-19;1-15(10-4-2-9(3-5-10)13(17)18)12-7-6-11(8-14-12)16(19)20/h2-12,17H,13-16,18H2,1H3;2-8H,1H3,(H,17,18)
InChIKeyIAPMNCOVQWRBRR-UHFFFAOYSA-N
XLogP6.17
TPSA179.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.74
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

4-({3,5-Bisnitro-2-pyridinyl}amino)benzoic acid
CID 3095676
4-[(4-Anilino-5-nitropyrimidin-2-yl)amino]benzoic acid
CID 44448397
4-[(5-Nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
CID 155524810
CID 155524810
3-Fluoro-4-[(3-nitro-2-pyridinyl)amino]benzoic acid
CID 63187823
(2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 159709598
3-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid
CID 175307223
3-[6-Cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid
CID 175307225
4-Nitrobenzoic acid-N-(pyrimidin-2-yl)aniline (1/1)
CID 139082235
4-[[(4-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139144512
4-[[6-[4-(2-Fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538471
4-[[6-[4-(4-Fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538508

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid (CID 158642895) is (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid is CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])cn1.CN(c1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid?
The InChIKey is IAPMNCOVQWRBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3.C13H11N3O4/c1-26(23-12-11-22(17-25-23)29(31)32)21-9-7-20(8-10-21)24(30)28-15-13-27(14-16-28)18-19-5-3-2-4-6-19;1-15(10-4-2-9(3-5-10)13(17)18)12-7-6-11(8-14-12)16(19)20/h2-12,17H,13-16,18H2,1H3;2-8H,1H3,(H,17,18).
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid?
(4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid has a molecular weight of 704.74 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[methyl-(5-nitro-2-pyridinyl)amino]phenyl]methanone;4-[methyl-(5-nitro-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 158642895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).