6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

C13H16N2O4 — CID 103542906

IUPAC6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)NCC1CCOC1)OCO2
InChIInChI=1S/C13H16N2O4/c14-10-4-12-11(18-7-19-12)3-9(10)13(16)15-5-8-1-2-17-6-8/h3-4,8H,1-2,5-7,14H2,(H,15,16)
InChIKeySRMMLONSAFHWQH-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.76
Rot. Bonds3

About 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103542906) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103542906
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)NCC1CCOC1)OCO2
InChIInChI=1S/C13H16N2O4/c14-10-4-12-11(18-7-19-12)3-9(10)13(16)15-5-8-1-2-17-6-8/h3-4,8H,1-2,5-7,14H2,(H,15,16)
InChIKeySRMMLONSAFHWQH-UHFFFAOYSA-N
XLogP0.76
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.76
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-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103543422
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543566
3-amino-2,5-difluoro-N-(oxolan-3-ylmethyl)benzamide
CID 107120671
6-amino-N-methyl-N-(oxan-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103543140
2-amino-4,5-dimethoxy-N-(oxan-3-ylmethyl)benzamide
CID 61140420
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
4-amino-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 61112400
3-amino-N-(oxolan-3-ylmethyl)thiophene-2-carboxamide
CID 61112790
2,4-dihydroxy-N-(oxolan-3-ylmethyl)benzamide
CID 103614166
2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 107200453
2-amino-5-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63707297
3,5-dihydroxy-N-(oxolan-3-ylmethyl)benzamide
CID 103892243

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 103542906) is 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is Nc1cc2c(cc1C(=O)NCC1CCOC1)OCO2.
What is the InChIKey of 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is SRMMLONSAFHWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-10-4-12-11(18-7-19-12)3-9(10)13(16)15-5-8-1-2-17-6-8/h3-4,8H,1-2,5-7,14H2,(H,15,16).
What are the key properties of 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 264.28 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103542906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).