N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide

C20H20ClN3O3 — CID 47088894

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)ccc2n1C
InChIInChI=1S/C20H20ClN3O3/c1-12-23-16-11-14(3-4-17(16)24(12)2)20(25)22-6-5-13-9-15(21)19-18(10-13)26-7-8-27-19/h3-4,9-11H,5-8H2,1-2H3,(H,22,25)
InChIKeyDFXPSNFKFVOWKC-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.28
Rot. Bonds4

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide (PubChem CID 47088894) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide
PubChem CID47088894
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)ccc2n1C
InChIInChI=1S/C20H20ClN3O3/c1-12-23-16-11-14(3-4-17(16)24(12)2)20(25)22-6-5-13-9-15(21)19-18(10-13)26-7-8-27-19/h3-4,9-11H,5-8H2,1-2H3,(H,22,25)
InChIKeyDFXPSNFKFVOWKC-UHFFFAOYSA-N
XLogP3.28
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 110765810
2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide
CID 55821602
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide
CID 51284084
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24615849
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 18121560
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55466900
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 55467143
N-[(4-hydroxyoxan-4-yl)methyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 111486100
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
2-(1,2-dimethylbenzimidazol-5-yl)ethylcarbamic acid
CID 115171173
5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86930030

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide (CID 47088894) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide is Cc1nc2cc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)ccc2n1C.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide?
The InChIKey is DFXPSNFKFVOWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-12-23-16-11-14(3-4-17(16)24(12)2)20(25)22-6-5-13-9-15(21)19-18(10-13)26-7-8-27-19/h3-4,9-11H,5-8H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 47088894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).