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

C21H24N2O3 — CID 119110648

IUPAC3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC2(c3ccc4c(c3)OCCO4)CCCC2)c1
InChIInChI=1S/C21H24N2O3/c22-20(24)16-5-3-4-15(12-16)14-23-21(8-1-2-9-21)17-6-7-18-19(13-17)26-11-10-25-18/h3-7,12-13,23H,1-2,8-11,14H2,(H2,22,24)
InChIKeyULYKZVDATMBDCH-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.12
Rot. Bonds5

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

3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide (PubChem CID 119110648) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide
PubChem CID119110648
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC2(c3ccc4c(c3)OCCO4)CCCC2)c1
InChIInChI=1S/C21H24N2O3/c22-20(24)16-5-3-4-15(12-16)14-23-21(8-1-2-9-21)17-6-7-18-19(13-17)26-11-10-25-18/h3-7,12-13,23H,1-2,8-11,14H2,(H2,22,24)
InChIKeyULYKZVDATMBDCH-UHFFFAOYSA-N
XLogP3.12
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzamide
CID 28650742
3-[[(1-methylcyclopropyl)amino]methyl]benzamide
CID 115635058
1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167287
3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide
CID 119697137
N-[(1-benzylimidazol-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine
CID 75464069
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091248
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
3-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzamide
CID 115358989
3-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091256
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 39696834
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111846291
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide (CID 119110648) is 3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide is NC(=O)c1cccc(CNC2(c3ccc4c(c3)OCCO4)CCCC2)c1.
What is the InChIKey of 3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide?
The InChIKey is ULYKZVDATMBDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c22-20(24)16-5-3-4-15(12-16)14-23-21(8-1-2-9-21)17-6-7-18-19(13-17)26-11-10-25-18/h3-7,12-13,23H,1-2,8-11,14H2,(H2,22,24).
What are the key properties of 3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide?
3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide has a molecular weight of 352.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide is sourced from PubChem (CID 119110648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).