N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C19H20ClN3O3 — CID 133267602

IUPACN-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CNNC1c1ccc(Cl)cc1)c1cccc2c1OCCO2
InChIInChI=1S/C19H20ClN3O3/c20-14-6-4-12(5-7-14)17-13(11-22-23-17)10-21-19(24)15-2-1-3-16-18(15)26-9-8-25-16/h1-7,13,17,22-23H,8-11H2,(H,21,24)
InChIKeyLANTZOLZZLUFPL-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.31
Rot. Bonds4

About N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 133267602) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID133267602
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC NameN-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CNNC1c1ccc(Cl)cc1)c1cccc2c1OCCO2
InChIInChI=1S/C19H20ClN3O3/c20-14-6-4-12(5-7-14)17-13(11-22-23-17)10-21-19(24)15-2-1-3-16-18(15)26-9-8-25-16/h1-7,13,17,22-23H,8-11H2,(H,21,24)
InChIKeyLANTZOLZZLUFPL-UHFFFAOYSA-N
XLogP2.31
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
N-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 71645408
N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684
N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 74548344
N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106132192
N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67449687
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 70549576
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 21268047

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 133267602) is N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC1CNNC1c1ccc(Cl)cc1)c1cccc2c1OCCO2.
What is the InChIKey of N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is LANTZOLZZLUFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-14-6-4-12(5-7-14)17-13(11-22-23-17)10-21-19(24)15-2-1-3-16-18(15)26-9-8-25-16/h1-7,13,17,22-23H,8-11H2,(H,21,24).
What are the key properties of N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 133267602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).