2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide

C20H26N4O3 — CID 46455730

IUPAC2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1CN(C)C(C)C
InChIInChI=1S/C20H26N4O3/c1-14(2)23(4)13-16-8-6-5-7-15(16)12-22-20(25)18-11-17(24(26)27)9-10-19(18)21-3/h5-11,14,21H,12-13H2,1-4H3,(H,22,25)
InChIKeyZNWXMWCARDBUEQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.41
Rot. Bonds8

About 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide

2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide (PubChem CID 46455730) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide
PubChem CID46455730
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1CN(C)C(C)C
InChIInChI=1S/C20H26N4O3/c1-14(2)23(4)13-16-8-6-5-7-15(16)12-22-20(25)18-11-17(24(26)27)9-10-19(18)21-3/h5-11,14,21H,12-13H2,1-4H3,(H,22,25)
InChIKeyZNWXMWCARDBUEQ-UHFFFAOYSA-N
XLogP3.41
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[[2-(methanesulfonamido)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46476318
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55549057
2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline
CID 60504324
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 47787642
2-amino-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide;dihydrochloride
CID 119946480
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
CID 60661259
4-bromo-2-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide
CID 55837884
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide (CID 46455730) is 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1CN(C)C(C)C.
What is the InChIKey of 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide?
The InChIKey is ZNWXMWCARDBUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14(2)23(4)13-16-8-6-5-7-15(16)12-22-20(25)18-11-17(24(26)27)9-10-19(18)21-3/h5-11,14,21H,12-13H2,1-4H3,(H,22,25).
What are the key properties of 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide?
2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide has a molecular weight of 370.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide is sourced from PubChem (CID 46455730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).