2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide

C21H18N4O5 — CID 17407591

IUPAC2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CNc1cc([N+](=O)[O-])ccc1Nc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O5/c26-21(24-15-6-9-19-20(10-15)30-13-29-19)12-22-18-11-16(25(27)28)7-8-17(18)23-14-4-2-1-3-5-14/h1-11,22-23H,12-13H2,(H,24,26)
InChIKeySMSOSTQWEVRLMH-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.12
Rot. Bonds7

About 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide

2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 17407591) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID17407591
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CNc1cc([N+](=O)[O-])ccc1Nc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O5/c26-21(24-15-6-9-19-20(10-15)30-13-29-19)12-22-18-11-16(25(27)28)7-8-17(18)23-14-4-2-1-3-5-14/h1-11,22-23H,12-13H2,(H,24,26)
InChIKeySMSOSTQWEVRLMH-UHFFFAOYSA-N
XLogP4.12
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-anilino-5-nitroanilino)-N-(3-cyanophenyl)acetamide
CID 9106651
2-(2-anilino-5-nitroanilino)-N-(2,6-diethylphenyl)acetamide
CID 9106654
N-(1,3-benzodioxol-5-yl)-2-(2-cyanoanilino)acetamide
CID 109010915
N-(1,3-benzodioxol-5-yl)-2-(4-phenoxyanilino)acetamide
CID 109010719
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 4233194
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
CID 17412169
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methylanilino)acetamide
CID 26439030
N-(1,3-benzodioxol-5-yl)-2-(4-iodoanilino)acetamide
CID 4806518
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide
CID 92656297
3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
CID 18121776
3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
CID 4087773
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide (CID 17407591) is 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide is O=C(CNc1cc([N+](=O)[O-])ccc1Nc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is SMSOSTQWEVRLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c26-21(24-15-6-9-19-20(10-15)30-13-29-19)12-22-18-11-16(25(27)28)7-8-17(18)23-14-4-2-1-3-5-14/h1-11,22-23H,12-13H2,(H,24,26).
What are the key properties of 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide?
2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 406.40 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 17407591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).