(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide

C16H15N3O5 — CID 2466995

IUPAC(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c1-10(17-12-5-6-14-15(8-12)24-9-23-14)16(20)18-11-3-2-4-13(7-11)19(21)22/h2-8,10,17H,9H2,1H3,(H,18,20)/t10-/m1/s1
InChIKeyCNSWZBDVNPJQGQ-SNVBAGLBSA-N
MW329.31 g/mol
LogP2.76
Rot. Bonds5

About (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide

(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide (PubChem CID 2466995) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
PubChem CID2466995
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c1-10(17-12-5-6-14-15(8-12)24-9-23-14)16(20)18-11-3-2-4-13(7-11)19(21)22/h2-8,10,17H,9H2,1H3,(H,18,20)/t10-/m1/s1
InChIKeyCNSWZBDVNPJQGQ-SNVBAGLBSA-N
XLogP2.76
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865187
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865185
(2S)-N-naphthalen-2-yl-2-(3-nitroanilino)propanamide
CID 9345649
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
CID 46799452
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-morpholin-4-ylanilino)propanamide
CID 94643859
N-cyclopropyl-4-[[1-(3-nitroanilino)-1-oxopropan-2-yl]amino]benzamide
CID 55511519
(2R)-2-(3-nitroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 9274223
(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide
CID 25473815
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
N-(3-nitrophenyl)-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248679

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide (CID 2466995) is (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide is C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide?
The InChIKey is CNSWZBDVNPJQGQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-10(17-12-5-6-14-15(8-12)24-9-23-14)16(20)18-11-3-2-4-13(7-11)19(21)22/h2-8,10,17H,9H2,1H3,(H,18,20)/t10-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide?
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide has a molecular weight of 329.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 2466995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).