N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide

C25H21Cl2N3O3 — CID 51066920

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide
SMILESCC(C(=O)NCc1ccc2c(c1)OCO2)n1c(Cc2c(Cl)cccc2Cl)nc2ccccc21
InChIInChI=1S/C25H21Cl2N3O3/c1-15(25(31)28-13-16-9-10-22-23(11-16)33-14-32-22)30-21-8-3-2-7-20(21)29-24(30)12-17-18(26)5-4-6-19(17)27/h2-11,15H,12-14H2,1H3,(H,28,31)
InChIKeyOTXKILJLAKYSQK-UHFFFAOYSA-N
MW482.37 g/mol
LogP5.54
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide (PubChem CID 51066920) has the molecular formula C25H21Cl2N3O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide
PubChem CID51066920
Molecular FormulaC25H21Cl2N3O3
Molecular Weight482.37 g/mol
Exact Mass481.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide
SMILESCC(C(=O)NCc1ccc2c(c1)OCO2)n1c(Cc2c(Cl)cccc2Cl)nc2ccccc21
InChIInChI=1S/C25H21Cl2N3O3/c1-15(25(31)28-13-16-9-10-22-23(11-16)33-14-32-22)30-21-8-3-2-7-20(21)29-24(30)12-17-18(26)5-4-6-19(17)27/h2-11,15H,12-14H2,1H3,(H,28,31)
InChIKeyOTXKILJLAKYSQK-UHFFFAOYSA-N
XLogP5.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide
CID 51066899
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide
CID 25330692
(2R)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-3-ylmethyl)butanamide
CID 93301422
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95116877
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide
CID 110436193
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide
CID 18681073
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2S)-2-[5,6-dichloro-2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98229906
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide (CID 51066920) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide is CC(C(=O)NCc1ccc2c(c1)OCO2)n1c(Cc2c(Cl)cccc2Cl)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide?
The InChIKey is OTXKILJLAKYSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3/c1-15(25(31)28-13-16-9-10-22-23(11-16)33-14-32-22)30-21-8-3-2-7-20(21)29-24(30)12-17-18(26)5-4-6-19(17)27/h2-11,15H,12-14H2,1H3,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide has a molecular weight of 482.37 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide is sourced from PubChem (CID 51066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).