2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide

C22H26N2O3 — CID 113197977

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCC(C)(C(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O3/c1-22(2,16-5-10-19-20(15-16)27-14-13-26-19)21(25)23-17-6-8-18(9-7-17)24-11-3-4-12-24/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,25)
InChIKeyNHPKWLJRCOSPQX-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.97
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 113197977) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID113197977
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCC(C)(C(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O3/c1-22(2,16-5-10-19-20(15-16)27-14-13-26-19)21(25)23-17-6-8-18(9-7-17)24-11-3-4-12-24/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,25)
InChIKeyNHPKWLJRCOSPQX-UHFFFAOYSA-N
XLogP3.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-phenylpropanamide
CID 52794866
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]amino]-N,N-diethylbenzamide
CID 52795032
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 126781276
N-(6-amino-3-pyridinyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 119515043
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)-2-methylpropanamide
CID 113197945
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52794943
N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 113197955
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 113216057
N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
CID 63679380
2-methyl-2-(methylamino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62847063
2-methyl-2-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 113198136

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 113197977) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide is CC(C)(C(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is NHPKWLJRCOSPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22(2,16-5-10-19-20(15-16)27-14-13-26-19)21(25)23-17-6-8-18(9-7-17)24-11-3-4-12-24/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,25).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 366.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 113197977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).