N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide

C18H20N2O3 — CID 134054215

IUPACN,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide
SMILESCc1ccc(C(C)N(C)C(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H20N2O3/c1-12-5-7-15(8-6-12)14(3)19(4)18(21)16-9-10-17(20(22)23)13(2)11-16/h5-11,14H,1-4H3
InChIKeyKZJPXGYUSSZEKQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.04
Rot. Bonds4

About N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide

N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide (PubChem CID 134054215) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide
PubChem CID134054215
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide
SMILESCc1ccc(C(C)N(C)C(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H20N2O3/c1-12-5-7-15(8-6-12)14(3)19(4)18(21)16-9-10-17(20(22)23)13(2)11-16/h5-11,14H,1-4H3
InChIKeyKZJPXGYUSSZEKQ-UHFFFAOYSA-N
XLogP4.04
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
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

N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea
CID 112840146
4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide
CID 96523716
N-methyl-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60737715
3-fluoro-N-methyl-N-[1-(4-methylphenyl)ethyl]benzamide
CID 134054213
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
N,6-dimethyl-N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 134054395
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55561209
N-(4-tert-butylphenyl)-N,3-dimethyl-4-nitrobenzamide
CID 60560008

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide?
The IUPAC name of N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide (CID 134054215) is N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide is Cc1ccc(C(C)N(C)C(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide?
The InChIKey is KZJPXGYUSSZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-5-7-15(8-6-12)14(3)19(4)18(21)16-9-10-17(20(22)23)13(2)11-16/h5-11,14H,1-4H3.
What are the key properties of N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide?
N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide has a molecular weight of 312.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 134054215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).