N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide

C22H25ClN2O3 — CID 46977867

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1CN1CCCC1
InChIInChI=1S/C22H25ClN2O3/c23-19-13-16(14-20-21(19)28-12-11-27-20)7-8-24-22(26)18-6-2-1-5-17(18)15-25-9-3-4-10-25/h1-2,5-6,13-14H,3-4,7-12,15H2,(H,24,26)
InChIKeyXBVKNJPXAIEKKJ-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.68
Rot. Bonds6

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 46977867) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID46977867
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1CN1CCCC1
InChIInChI=1S/C22H25ClN2O3/c23-19-13-16(14-20-21(19)28-12-11-27-20)7-8-24-22(26)18-6-2-1-5-17(18)15-25-9-3-4-10-25/h1-2,5-6,13-14H,3-4,7-12,15H2,(H,24,26)
InChIKeyXBVKNJPXAIEKKJ-UHFFFAOYSA-N
XLogP3.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55759344
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082
2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
CID 24564127
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(oxolan-2-ylmethoxy)benzamide
CID 24658110
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112829415
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55759194
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55521678
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 16622354
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 55543515
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide (CID 46977867) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide is O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1CN1CCCC1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is XBVKNJPXAIEKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c23-19-13-16(14-20-21(19)28-12-11-27-20)7-8-24-22(26)18-6-2-1-5-17(18)15-25-9-3-4-10-25/h1-2,5-6,13-14H,3-4,7-12,15H2,(H,24,26).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 400.91 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 46977867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).