4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide

C19H22N2O4 — CID 57373842

IUPAC4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide
SMILESCc1ccc(C(N)=O)c([N+](=O)[O-])c1CCC(C)OCc1ccccc1
InChIInChI=1S/C19H22N2O4/c1-13-8-10-17(19(20)22)18(21(23)24)16(13)11-9-14(2)25-12-15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3,(H2,20,22)
InChIKeyFFOSALAHLIBQIO-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.54
Rot. Bonds8

About 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide

4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide (PubChem CID 57373842) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide.

Molecular Properties

Compound Name4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide
PubChem CID57373842
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide
SMILESCc1ccc(C(N)=O)c([N+](=O)[O-])c1CCC(C)OCc1ccccc1
InChIInChI=1S/C19H22N2O4/c1-13-8-10-17(19(20)22)18(21(23)24)16(13)11-9-14(2)25-12-15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3,(H2,20,22)
InChIKeyFFOSALAHLIBQIO-UHFFFAOYSA-N
XLogP3.54
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-2-nitro-3-propylbenzoic acid
CID 142279411
methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate
CID 141093275
2-amino-4-methyl-3-(2-phenylethyl)benzamide
CID 18468730
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761
3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
CID 71407886
ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate
CID 139724453
(4S)-1-bromo-4-phenylmethoxypentan-2-one
CID 86658652
[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 158058432
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
methane;[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 163761543
3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid
CID 3605856
[(2S)-2-phenylmethoxypropyl] 2-bromoacetate
CID 131871221

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide?
The IUPAC name of 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide (CID 57373842) is 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide.
What is the SMILES notation for 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide?
The canonical SMILES for 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide is Cc1ccc(C(N)=O)c([N+](=O)[O-])c1CCC(C)OCc1ccccc1.
What is the InChIKey of 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide?
The InChIKey is FFOSALAHLIBQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13-8-10-17(19(20)22)18(21(23)24)16(13)11-9-14(2)25-12-15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3,(H2,20,22).
What are the key properties of 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide?
4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide has a molecular weight of 342.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide is sourced from PubChem (CID 57373842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).