N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C22H26N2O4 — CID 166191531

IUPACN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2cccc3c2OCCO3)N2CCCC2)c1
InChIInChI=1S/C22H26N2O4/c1-26-17-7-4-6-16(14-17)19(24-10-2-3-11-24)15-23-22(25)18-8-5-9-20-21(18)28-13-12-27-20/h4-9,14,19H,2-3,10-13,15H2,1H3,(H,23,25)
InChIKeyLTKZEXIOVWPCIV-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.03
Rot. Bonds6

About N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 166191531) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID166191531
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2cccc3c2OCCO3)N2CCCC2)c1
InChIInChI=1S/C22H26N2O4/c1-26-17-7-4-6-16(14-17)19(24-10-2-3-11-24)15-23-22(25)18-8-5-9-20-21(18)28-13-12-27-20/h4-9,14,19H,2-3,10-13,15H2,1H3,(H,23,25)
InChIKeyLTKZEXIOVWPCIV-UHFFFAOYSA-N
XLogP3.03
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dimethylbenzamide
CID 43007764
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
N-[2-(3-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylbenzamide
CID 44902864
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
N-[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]quinoline-8-carboxamide
CID 30695715
4-(dimethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005778
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 110699586
5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
CID 47879332
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-2-pyrrolidin-1-ylbenzamide
CID 166208823
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 166191531) is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is COc1cccc(C(CNC(=O)c2cccc3c2OCCO3)N2CCCC2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is LTKZEXIOVWPCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-26-17-7-4-6-16(14-17)19(24-10-2-3-11-24)15-23-22(25)18-8-5-9-20-21(18)28-13-12-27-20/h4-9,14,19H,2-3,10-13,15H2,1H3,(H,23,25).
What are the key properties of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 166191531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).