(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide

C18H18N4O3 — CID 97327701

IUPAC(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
SMILESCN(C)C(=O)[C@@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C18H18N4O3/c1-21(2)18(23)17(10-13-6-4-3-5-7-13)20-16-9-8-15(22(24)25)11-14(16)12-19/h3-9,11,17,20H,10H2,1-2H3/t17-/m1/s1
InChIKeyMOZLKHZGRZJNDS-QGZVFWFLSA-N
MW338.37 g/mol
LogP2.58
Rot. Bonds6

About (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide

(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide (PubChem CID 97327701) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
PubChem CID97327701
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
SMILESCN(C)C(=O)[C@@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C18H18N4O3/c1-21(2)18(23)17(10-13-6-4-3-5-7-13)20-16-9-8-15(22(24)25)11-14(16)12-19/h3-9,11,17,20H,10H2,1-2H3/t17-/m1/s1
InChIKeyMOZLKHZGRZJNDS-QGZVFWFLSA-N
XLogP2.58
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid
CID 78596023
2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile
CID 46429073
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
CID 133307142
3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide
CID 46405263
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide (CID 97327701) is (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide is CN(C)C(=O)[C@@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide?
The InChIKey is MOZLKHZGRZJNDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-21(2)18(23)17(10-13-6-4-3-5-7-13)20-16-9-8-15(22(24)25)11-14(16)12-19/h3-9,11,17,20H,10H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide?
(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide has a molecular weight of 338.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide is sourced from PubChem (CID 97327701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).