N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide

C19H23N3O3 — CID 23544317

IUPACN-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide
SMILESCNC(=O)c1ccc(CNCCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3/c1-20-19(23)16-10-11-17(18(13-16)22(24)25)14-21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,21H,5-6,9,12,14H2,1H3,(H,20,23)
InChIKeyXROYUKQWAVRNEY-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.07
Rot. Bonds9

About N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide

N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide (PubChem CID 23544317) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide
PubChem CID23544317
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide
SMILESCNC(=O)c1ccc(CNCCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3/c1-20-19(23)16-10-11-17(18(13-16)22(24)25)14-21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,21H,5-6,9,12,14H2,1H3,(H,20,23)
InChIKeyXROYUKQWAVRNEY-UHFFFAOYSA-N
XLogP3.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 142706091
4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
CID 158640072
N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
CID 58667772
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide
CID 119440638
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide
CID 139793470
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide (CID 23544317) is N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide is CNC(=O)c1ccc(CNCCCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide?
The InChIKey is XROYUKQWAVRNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-20-19(23)16-10-11-17(18(13-16)22(24)25)14-21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,21H,5-6,9,12,14H2,1H3,(H,20,23).
What are the key properties of N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide?
N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide has a molecular weight of 341.41 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide is sourced from PubChem (CID 23544317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).