4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide

C19H24N6O3 — CID 47050214

IUPAC4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O3/c1-20-16-4-3-15(12-17(16)25(27)28)19(26)22-13-14-5-6-21-18(11-14)24-9-7-23(2)8-10-24/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyJXBRWPXFPKIIMR-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.71
Rot. Bonds6

About 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide

4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide (PubChem CID 47050214) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide
PubChem CID47050214
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O3/c1-20-16-4-3-15(12-17(16)25(27)28)19(26)22-13-14-5-6-21-18(11-14)24-9-7-23(2)8-10-24/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyJXBRWPXFPKIIMR-UHFFFAOYSA-N
XLogP1.71
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

4-(diethylaminomethyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzamide
CID 47065929
1-tert-butyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]pyrazole-4-carboxamide
CID 131960881
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 55742686
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide
CID 60515161
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 9082110
N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 15996919
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzamide
CID 119947480
3-chloro-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]pyridine-2-carboxamide
CID 122134483
(2R)-2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 119901488

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide (CID 47050214) is 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide is CNc1ccc(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide?
The InChIKey is JXBRWPXFPKIIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-20-16-4-3-15(12-17(16)25(27)28)19(26)22-13-14-5-6-21-18(11-14)24-9-7-23(2)8-10-24/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,22,26).
What are the key properties of 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide?
4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide has a molecular weight of 384.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 47050214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).