2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide

C17H18N2O3 — CID 60611649

IUPAC2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
SMILESCc1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C17H18N2O3/c1-12-4-3-5-14(10-12)8-9-18-17(20)16-11-15(19(21)22)7-6-13(16)2/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)
InChIKeyRSMIXTSEIKFBJH-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.18
Rot. Bonds5

About 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide

2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide (PubChem CID 60611649) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
PubChem CID60611649
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
SMILESCc1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C17H18N2O3/c1-12-4-3-5-14(10-12)8-9-18-17(20)16-11-15(19(21)22)7-6-13(16)2/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)
InChIKeyRSMIXTSEIKFBJH-UHFFFAOYSA-N
XLogP3.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.18
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

2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
2-bromo-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62315224
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate
CID 139950419
2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-5-nitrobenzamide
CID 86852927
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 60566565
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide
CID 174437081

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide (CID 60611649) is 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide is Cc1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide?
The InChIKey is RSMIXTSEIKFBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-4-3-5-14(10-12)8-9-18-17(20)16-11-15(19(21)22)7-6-13(16)2/h3-7,10-11H,8-9H2,1-2H3,(H,18,20).
What are the key properties of 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide?
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide has a molecular weight of 298.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 60611649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).