N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H21ClN4O3 — CID 44565645

IUPACN-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C)c1ccc2nc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)[nH]c2c1
InChIInChI=1S/C24H21ClN4O3/c1-29(2)16-5-7-19-20(13-16)28-23(27-19)17-12-15(4-6-18(17)25)26-24(30)14-3-8-21-22(11-14)32-10-9-31-21/h3-8,11-13H,9-10H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyVQVNUENBHILZPR-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.97
Rot. Bonds4

About N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 44565645) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID44565645
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC NameN-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C)c1ccc2nc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)[nH]c2c1
InChIInChI=1S/C24H21ClN4O3/c1-29(2)16-5-7-19-20(13-16)28-23(27-19)17-12-15(4-6-18(17)25)26-24(30)14-3-8-21-22(11-14)32-10-9-31-21/h3-8,11-13H,9-10H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyVQVNUENBHILZPR-UHFFFAOYSA-N
XLogP4.97
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 44565645) is N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(C)c1ccc2nc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)[nH]c2c1.
What is the InChIKey of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is VQVNUENBHILZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-29(2)16-5-7-19-20(13-16)28-23(27-19)17-12-15(4-6-18(17)25)26-24(30)14-3-8-21-22(11-14)32-10-9-31-21/h3-8,11-13H,9-10H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 44565645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).