5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H21BrN2O3 — CID 119530042

IUPAC5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCN(C(=O)c1cc(Br)c2c(c1)OCCO2)C1CCNC1
InChIInChI=1S/C16H21BrN2O3/c1-2-5-19(12-3-4-18-10-12)16(20)11-8-13(17)15-14(9-11)21-6-7-22-15/h8-9,12,18H,2-7,10H2,1H3
InChIKeyPJJHSRZXJNVFGM-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.43
Rot. Bonds4

About 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 119530042) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID119530042
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCN(C(=O)c1cc(Br)c2c(c1)OCCO2)C1CCNC1
InChIInChI=1S/C16H21BrN2O3/c1-2-5-19(12-3-4-18-10-12)16(20)11-8-13(17)15-14(9-11)21-6-7-22-15/h8-9,12,18H,2-7,10H2,1H3
InChIKeyPJJHSRZXJNVFGM-UHFFFAOYSA-N
XLogP2.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 119530042) is 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCCN(C(=O)c1cc(Br)c2c(c1)OCCO2)C1CCNC1.
What is the InChIKey of 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is PJJHSRZXJNVFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-2-5-19(12-3-4-18-10-12)16(20)11-8-13(17)15-14(9-11)21-6-7-22-15/h8-9,12,18H,2-7,10H2,1H3.
What are the key properties of 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 369.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 119530042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).