N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H19ClN2O3 — CID 1149496

IUPACN-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O3/c20-15-12-14(4-5-16(15)22-7-1-2-8-22)21-19(23)13-3-6-17-18(11-13)25-10-9-24-17/h3-6,11-12H,1-2,7-10H2,(H,21,23)
InChIKeyHOABSRFVIVDIIQ-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.96
Rot. Bonds3

About N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1149496) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1149496
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O3/c20-15-12-14(4-5-16(15)22-7-1-2-8-22)21-19(23)13-3-6-17-18(11-13)25-10-9-24-17/h3-6,11-12H,1-2,7-10H2,(H,21,23)
InChIKeyHOABSRFVIVDIIQ-UHFFFAOYSA-N
XLogP3.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1149496) is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is HOABSRFVIVDIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-15-12-14(4-5-16(15)22-7-1-2-8-22)21-19(23)13-3-6-17-18(11-13)25-10-9-24-17/h3-6,11-12H,1-2,7-10H2,(H,21,23).
What are the key properties of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 358.83 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1149496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).