(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide

C17H16N4O4 — CID 25473815

IUPAC(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide
SMILESCc1nc2cc(N[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2o1
InChIInChI=1S/C17H16N4O4/c1-10(17(22)20-12-4-3-5-14(8-12)21(23)24)18-13-6-7-16-15(9-13)19-11(2)25-16/h3-10,18H,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyNLSOAXMDHOPQKX-SNVBAGLBSA-N
MW340.34 g/mol
LogP3.48
Rot. Bonds5

About (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide

(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide (PubChem CID 25473815) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide
PubChem CID25473815
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide
SMILESCc1nc2cc(N[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2o1
InChIInChI=1S/C17H16N4O4/c1-10(17(22)20-12-4-3-5-14(8-12)21(23)24)18-13-6-7-16-15(9-13)19-11(2)25-16/h3-10,18H,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyNLSOAXMDHOPQKX-SNVBAGLBSA-N
XLogP3.48
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-N-(3-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25354769
(2S)-N-naphthalen-2-yl-2-(3-nitroanilino)propanamide
CID 9345649
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
CID 46799452
(2R)-N-(4-methoxyphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25349306
(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 25342725
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25474428
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 37040342
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 17488732

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide (CID 25473815) is (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide is Cc1nc2cc(N[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2o1.
What is the InChIKey of (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide?
The InChIKey is NLSOAXMDHOPQKX-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10(17(22)20-12-4-3-5-14(8-12)21(23)24)18-13-6-7-16-15(9-13)19-11(2)25-16/h3-10,18H,1-2H3,(H,20,22)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide?
(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide has a molecular weight of 340.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 25473815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).