N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide

C25H23N3O3 — CID 55524175

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
SMILESCC(NC(=O)CCc1nc2ccccc2n1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O3/c1-17(18-11-12-22-23(15-18)31-16-30-22)26-25(29)14-13-24-27-20-9-5-6-10-21(20)28(24)19-7-3-2-4-8-19/h2-12,15,17H,13-14,16H2,1H3,(H,26,29)
InChIKeyBCLBSBIRYFPWCF-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.56
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide (PubChem CID 55524175) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
PubChem CID55524175
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
SMILESCC(NC(=O)CCc1nc2ccccc2n1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O3/c1-17(18-11-12-22-23(15-18)31-16-30-22)26-25(29)14-13-24-27-20-9-5-6-10-21(20)28(24)19-7-3-2-4-8-19/h2-12,15,17H,13-14,16H2,1H3,(H,26,29)
InChIKeyBCLBSBIRYFPWCF-UHFFFAOYSA-N
XLogP4.56
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(methanesulfonamido)phenyl]ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 60512681
3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid
CID 119221124
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
CID 17453043
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 24610247
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
CID 46382231
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688433
N-[2-(ethylamino)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide;hydrochloride
CID 119504582
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51196146
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51323878
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 92613512

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide (CID 55524175) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide is CC(NC(=O)CCc1nc2ccccc2n1-c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide?
The InChIKey is BCLBSBIRYFPWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17(18-11-12-22-23(15-18)31-16-30-22)26-25(29)14-13-24-27-20-9-5-6-10-21(20)28(24)19-7-3-2-4-8-19/h2-12,15,17H,13-14,16H2,1H3,(H,26,29).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide has a molecular weight of 413.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 55524175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).