N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide

C19H22N2O3 — CID 99997817

IUPACN-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
SMILESCC[C@H](NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(C)cc1C
InChIInChI=1S/C19H22N2O3/c1-5-17(16-9-6-12(2)10-14(16)4)20-19(22)15-8-7-13(3)18(11-15)21(23)24/h6-11,17H,5H2,1-4H3,(H,20,22)/t17-/m0/s1
InChIKeyYOFHJNNJKJYXFL-KRWDZBQOSA-N
MW326.40 g/mol
LogP4.40
Rot. Bonds5

About N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide

N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide (PubChem CID 99997817) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
PubChem CID99997817
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC NameN-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
SMILESCC[C@H](NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(C)cc1C
InChIInChI=1S/C19H22N2O3/c1-5-17(16-9-6-12(2)10-14(16)4)20-19(22)15-8-7-13(3)18(11-15)21(23)24/h6-11,17H,5H2,1-4H3,(H,20,22)/t17-/m0/s1
InChIKeyYOFHJNNJKJYXFL-KRWDZBQOSA-N
XLogP4.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-N-[1-(2,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652761
N-[1-(2,4-dimethylphenyl)propyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 132656308
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
N-[1-(2,4-dimethylphenyl)propyl]-4-ethoxy-3-methylbenzamide
CID 133265324
2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide
CID 132652757
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
N-[1-(2,4-dimethylphenyl)propyl]-4-propan-2-yloxybenzamide
CID 132651077
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-[1-(2,4-dimethylphenyl)propyl]-4-(ethylsulfonylamino)benzamide
CID 132656310
(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone
CID 886134
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide (CID 99997817) is N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide is CC[C@H](NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(C)cc1C.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide?
The InChIKey is YOFHJNNJKJYXFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-5-17(16-9-6-12(2)10-14(16)4)20-19(22)15-8-7-13(3)18(11-15)21(23)24/h6-11,17H,5H2,1-4H3,(H,20,22)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide?
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide has a molecular weight of 326.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 99997817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).