3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide

C22H25N3O4 — CID 47825850

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3nc(C4CCCO4)[nH]c3c2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-27-18-9-5-14(12-20(18)28-2)6-10-21(26)23-15-7-8-16-17(13-15)25-22(24-16)19-4-3-11-29-19/h5,7-9,12-13,19H,3-4,6,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyLLEVJPYTHUORBQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.00
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide

3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide (PubChem CID 47825850) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
PubChem CID47825850
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3nc(C4CCCO4)[nH]c3c2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-27-18-9-5-14(12-20(18)28-2)6-10-21(26)23-15-7-8-16-17(13-15)25-22(24-16)19-4-3-11-29-19/h5,7-9,12-13,19H,3-4,6,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyLLEVJPYTHUORBQ-UHFFFAOYSA-N
XLogP4.00
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 47825848
2-(cyclopropylmethylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 119860392
N-(3,4-dimethoxyphenyl)-3-(2-propyl-3H-benzimidazol-5-yl)propanamide
CID 53131237
2-(2,4-dichlorophenoxy)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]acetamide
CID 52754121
3-(1,3-dioxoisoindol-2-yl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 47825937
2-(4-chlorophenoxy)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 47826024
2-methyl-3-(methylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 119860398
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119860413
4-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]piperidine-4-carboxamide;dihydrochloride
CID 119860407
5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide
CID 96544781
(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide
CID 119860394
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 166194884

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide (CID 47825850) is 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide is COc1ccc(CCC(=O)Nc2ccc3nc(C4CCCO4)[nH]c3c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide?
The InChIKey is LLEVJPYTHUORBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-27-18-9-5-14(12-20(18)28-2)6-10-21(26)23-15-7-8-16-17(13-15)25-22(24-16)19-4-3-11-29-19/h5,7-9,12-13,19H,3-4,6,10-11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide?
3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide has a molecular weight of 395.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide is sourced from PubChem (CID 47825850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).