N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H18ClN3O3 — CID 71025332

IUPACN-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cnc(-c2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2Cl)n1C
InChIInChI=1S/C20H18ClN3O3/c1-12-11-22-19(24(12)2)15-10-14(4-5-16(15)21)23-20(25)13-3-6-17-18(9-13)27-8-7-26-17/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)
InChIKeyDQKHBKDXTFJLFB-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.07
Rot. Bonds3

About N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 71025332) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID71025332
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC NameN-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cnc(-c2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2Cl)n1C
InChIInChI=1S/C20H18ClN3O3/c1-12-11-22-19(24(12)2)15-10-14(4-5-16(15)21)23-20(25)13-3-6-17-18(9-13)27-8-7-26-17/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)
InChIKeyDQKHBKDXTFJLFB-UHFFFAOYSA-N
XLogP4.07
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 71025332) is N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cnc(-c2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2Cl)n1C.
What is the InChIKey of N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is DQKHBKDXTFJLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-11-22-19(24(12)2)15-10-14(4-5-16(15)21)23-20(25)13-3-6-17-18(9-13)27-8-7-26-17/h3-6,9-11H,7-8H2,1-2H3,(H,23,25).
What are the key properties of N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,5-dimethylimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 71025332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).