[4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone

C20H22N2O3 — CID 71862526

IUPAC[4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CNc2cccc3c2OCCO3)cc1)N1CCCC1
InChIInChI=1S/C20H22N2O3/c23-20(22-10-1-2-11-22)16-8-6-15(7-9-16)14-21-17-4-3-5-18-19(17)25-13-12-24-18/h3-9,21H,1-2,10-14H2
InChIKeyKZSHGPGYSIOMSO-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.31
Rot. Bonds4

About [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 71862526) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID71862526
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CNc2cccc3c2OCCO3)cc1)N1CCCC1
InChIInChI=1S/C20H22N2O3/c23-20(22-10-1-2-11-22)16-8-6-15(7-9-16)14-21-17-4-3-5-18-19(17)25-13-12-24-18/h3-9,21H,1-2,10-14H2
InChIKeyKZSHGPGYSIOMSO-UHFFFAOYSA-N
XLogP3.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17472806
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-piperidin-1-ylacetamide chloride
CID 21228924
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 118789794
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
2-(2-ethylanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 29463689
[3-[(2-ethylanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 84558036
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
N-(2,3,4,5-tetrahydro-1,6-benzodioxocin-7-yl)acetamide
CID 15033690
4-bromo-2-methyl-5-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyridazin-3-one
CID 133303079
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-piperidin-1-ylpiperidine-1-carboxamide
CID 71938980

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 71862526) is [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CNc2cccc3c2OCCO3)cc1)N1CCCC1.
What is the InChIKey of [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KZSHGPGYSIOMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20(22-10-1-2-11-22)16-8-6-15(7-9-16)14-21-17-4-3-5-18-19(17)25-13-12-24-18/h3-9,21H,1-2,10-14H2.
What are the key properties of [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 338.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 71862526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).