N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide

C16H22N2O3 — CID 62585586

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
SMILESNc1cc2c(cc1NC(=O)C1CCCCCC1)OCCO2
InChIInChI=1S/C16H22N2O3/c17-12-9-14-15(21-8-7-20-14)10-13(12)18-16(19)11-5-3-1-2-4-6-11/h9-11H,1-8,17H2,(H,18,19)
InChIKeyUSVWEQCHOOHSFX-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.95
Rot. Bonds2

About N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide (PubChem CID 62585586) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
PubChem CID62585586
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
SMILESNc1cc2c(cc1NC(=O)C1CCCCCC1)OCCO2
InChIInChI=1S/C16H22N2O3/c17-12-9-14-15(21-8-7-20-14)10-13(12)18-16(19)11-5-3-1-2-4-6-11/h9-11H,1-8,17H2,(H,18,19)
InChIKeyUSVWEQCHOOHSFX-UHFFFAOYSA-N
XLogP2.95
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 43548175
N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride
CID 119618602
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide
CID 79754636
N-(6-amino-1,3-benzodioxol-5-yl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 119618091
1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
CID 43551276
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpiperidine-1-carboxamide
CID 79158051
N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride
CID 119618964
methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
CID 43551379
N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide
CID 114824227
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119617969
N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 119618169

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide (CID 62585586) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide is Nc1cc2c(cc1NC(=O)C1CCCCCC1)OCCO2.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide?
The InChIKey is USVWEQCHOOHSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-12-9-14-15(21-8-7-20-14)10-13(12)18-16(19)11-5-3-1-2-4-6-11/h9-11H,1-8,17H2,(H,18,19).
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide has a molecular weight of 290.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide is sourced from PubChem (CID 62585586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).