4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide

C20H24N2O3 — CID 99997878

IUPAC4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
SMILESCc1ccc(C(=O)NCCCc2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O3/c1-14(2)17-10-7-16(8-11-17)5-4-12-21-20(23)18-9-6-15(3)19(13-18)22(24)25/h6-11,13-14H,4-5,12H2,1-3H3,(H,21,23)
InChIKeyOWELXDDGOBKBHS-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.39
Rot. Bonds7

About 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide

4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide (PubChem CID 99997878) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
PubChem CID99997878
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
SMILESCc1ccc(C(=O)NCCCc2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O3/c1-14(2)17-10-7-16(8-11-17)5-4-12-21-20(23)18-9-6-15(3)19(13-18)22(24)25/h6-11,13-14H,4-5,12H2,1-3H3,(H,21,23)
InChIKeyOWELXDDGOBKBHS-UHFFFAOYSA-N
XLogP4.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
3-(methanesulfonamido)-4-methyl-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 99443545
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 51256415
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide
CID 166495094
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide (CID 99997878) is 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide is Cc1ccc(C(=O)NCCCc2ccc(C(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide?
The InChIKey is OWELXDDGOBKBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(2)17-10-7-16(8-11-17)5-4-12-21-20(23)18-9-6-15(3)19(13-18)22(24)25/h6-11,13-14H,4-5,12H2,1-3H3,(H,21,23).
What are the key properties of 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide?
4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide has a molecular weight of 340.42 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide is sourced from PubChem (CID 99997878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).