N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide

C24H26N4O3 — CID 55549057

IUPACN-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1
InChIInChI=1S/C24H26N4O3/c1-25-23-13-12-20(28(30)31)14-22(23)24(29)26-15-19-6-4-5-7-21(19)18-10-8-17(9-11-18)16-27(2)3/h4-14,25H,15-16H2,1-3H3,(H,26,29)
InChIKeyFMZGIFOTRRFNKF-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.30
Rot. Bonds8

About N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide

N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide (PubChem CID 55549057) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
PubChem CID55549057
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1
InChIInChI=1S/C24H26N4O3/c1-25-23-13-12-20(28(30)31)14-22(23)24(29)26-15-19-6-4-5-7-21(19)18-10-8-17(9-11-18)16-27(2)3/h4-14,25H,15-16H2,1-3H3,(H,26,29)
InChIKeyFMZGIFOTRRFNKF-UHFFFAOYSA-N
XLogP4.30
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.30
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

2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide
CID 46455730
4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide
CID 24661051
N-[[2-(methanesulfonamido)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46476318
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 47787642
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]pyridine-2-carboxamide
CID 47021287
2-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-5-methylsulfanylbenzamide
CID 24661064
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55839436
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24661038
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide (CID 55549057) is N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1.
What is the InChIKey of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
The InChIKey is FMZGIFOTRRFNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-25-23-13-12-20(28(30)31)14-22(23)24(29)26-15-19-6-4-5-7-21(19)18-10-8-17(9-11-18)16-27(2)3/h4-14,25H,15-16H2,1-3H3,(H,26,29).
What are the key properties of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide has a molecular weight of 418.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 55549057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).