6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide

C13H18N2O4 — CID 103543193

IUPAC6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOCCC(C)NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H18N2O4/c1-8(3-4-17-2)15-13(16)9-5-11-12(6-10(9)14)19-7-18-11/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyPWEIWFXPLIZXAA-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.15
Rot. Bonds5

About 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103543193) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID103543193
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOCCC(C)NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H18N2O4/c1-8(3-4-17-2)15-13(16)9-5-11-12(6-10(9)14)19-7-18-11/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyPWEIWFXPLIZXAA-UHFFFAOYSA-N
XLogP1.15
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106152004
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543416
6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 103543368
6-amino-N-(3,3-dimethylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543392
6-amino-N-(2-methoxyethyl)-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 103543338
6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 103543432
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(1-cyclohexylethyl)-1,3-benzodioxole-5-carboxamide
CID 103543073
2-amino-5-chloro-N-(4-methoxybutan-2-yl)benzamide
CID 64602381
6-amino-N-(2-hydroxypentyl)-1,3-benzodioxole-5-carboxamide
CID 103543433
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 103543193) is 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide is COCCC(C)NC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is PWEIWFXPLIZXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(3-4-17-2)15-13(16)9-5-11-12(6-10(9)14)19-7-18-11/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,16).
What are the key properties of 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).