N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide

C17H15N3O3 — CID 129434064

IUPACN-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N[C@@H](C)c1cccc(C#N)c1
InChIInChI=1S/C17H15N3O3/c1-11-5-3-8-15(20(22)23)16(11)17(21)19-12(2)14-7-4-6-13(9-14)10-18/h3-9,12H,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyXFJCLECCWRXOSD-LBPRGKRZSA-N
MW309.33 g/mol
LogP3.27
Rot. Bonds4

About N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide

N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide (PubChem CID 129434064) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide
PubChem CID129434064
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N[C@@H](C)c1cccc(C#N)c1
InChIInChI=1S/C17H15N3O3/c1-11-5-3-8-15(20(22)23)16(11)17(21)19-12(2)14-7-4-6-13(9-14)10-18/h3-9,12H,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyXFJCLECCWRXOSD-LBPRGKRZSA-N
XLogP3.27
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.27
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

(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid
CID 28880412
N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide
CID 61120989
N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
CID 75499944
2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide
CID 99842764
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 95969459
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201
N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide
CID 106184128
3-cyano-N-(1-naphthalen-2-ylethyl)benzamide
CID 4824219
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide (CID 129434064) is N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide is Cc1cccc([N+](=O)[O-])c1C(=O)N[C@@H](C)c1cccc(C#N)c1.
What is the InChIKey of N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide?
The InChIKey is XFJCLECCWRXOSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-5-3-8-15(20(22)23)16(11)17(21)19-12(2)14-7-4-6-13(9-14)10-18/h3-9,12H,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide?
N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide has a molecular weight of 309.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 129434064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).