N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide

C19H23N3O4 — CID 87021113

IUPACN-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccc(COC(C)C)c1
InChIInChI=1S/C19H23N3O4/c1-13(2)26-12-15-6-4-5-14(9-15)11-21-18-8-7-16(22(24)25)10-17(18)19(23)20-3/h4-10,13,21H,11-12H2,1-3H3,(H,20,23)
InChIKeyYKFTZKLXQUDFMV-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.49
Rot. Bonds8

About N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide

N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide (PubChem CID 87021113) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide.

Molecular Properties

Compound NameN-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide
PubChem CID87021113
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccc(COC(C)C)c1
InChIInChI=1S/C19H23N3O4/c1-13(2)26-12-15-6-4-5-14(9-15)11-21-18-8-7-16(22(24)25)10-17(18)19(23)20-3/h4-10,13,21H,11-12H2,1-3H3,(H,20,23)
InChIKeyYKFTZKLXQUDFMV-UHFFFAOYSA-N
XLogP3.49
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.49
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-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 86938923
2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 87020986
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 133375805
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide?
The IUPAC name of N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide (CID 87021113) is N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide.
What is the SMILES notation for N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide?
The canonical SMILES for N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccc(COC(C)C)c1.
What is the InChIKey of N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide?
The InChIKey is YKFTZKLXQUDFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13(2)26-12-15-6-4-5-14(9-15)11-21-18-8-7-16(22(24)25)10-17(18)19(23)20-3/h4-10,13,21H,11-12H2,1-3H3,(H,20,23).
What are the key properties of N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide?
N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide has a molecular weight of 357.41 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide is sourced from PubChem (CID 87021113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).