3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide

C21H24N2O3 — CID 119697137

IUPAC3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide
SMILESNc1cccc(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)c1
InChIInChI=1S/C21H24N2O3/c22-17-5-3-4-15(12-17)20(24)23-14-21(8-1-2-9-21)16-6-7-18-19(13-16)26-11-10-25-18/h3-7,12-13H,1-2,8-11,14,22H2,(H,23,24)
InChIKeyDNUXAXGRYKJQTA-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.28
Rot. Bonds4

About 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide

3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide (PubChem CID 119697137) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide
PubChem CID119697137
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide
SMILESNc1cccc(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)c1
InChIInChI=1S/C21H24N2O3/c22-17-5-3-4-15(12-17)20(24)23-14-21(8-1-2-9-21)16-6-7-18-19(13-16)26-11-10-25-18/h3-7,12-13H,1-2,8-11,14,22H2,(H,23,24)
InChIKeyDNUXAXGRYKJQTA-UHFFFAOYSA-N
XLogP3.28
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.28
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-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27899280
3-amino-N-[[1-(4-fluorophenyl)cyclobutyl]methyl]benzamide
CID 119761185
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364
3-amino-N-[[1-(4-fluorophenyl)cyclobutyl]methyl]benzamide;hydrochloride
CID 119761184
3-amino-N-[[1-(3-bromophenyl)cyclobutyl]methyl]benzamide
CID 119744824
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 113090819
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 46414762
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-ethylthiophene-2-carboxamide
CID 60566864
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 43067806
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55651869
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide?
The IUPAC name of 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide (CID 119697137) is 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide.
What is the SMILES notation for 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide?
The canonical SMILES for 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide is Nc1cccc(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)c1.
What is the InChIKey of 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide?
The InChIKey is DNUXAXGRYKJQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c22-17-5-3-4-15(12-17)20(24)23-14-21(8-1-2-9-21)16-6-7-18-19(13-16)26-11-10-25-18/h3-7,12-13H,1-2,8-11,14,22H2,(H,23,24).
What are the key properties of 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide?
3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide has a molecular weight of 352.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide is sourced from PubChem (CID 119697137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).