2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone

C21H25N3O3 — CID 53338454

IUPAC2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2c(NCCCO)nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C21H25N3O3/c1-14-11-18-19(12-15(14)2)24(21(23-18)22-9-4-10-25)13-20(26)16-5-7-17(27-3)8-6-16/h5-8,11-12,25H,4,9-10,13H2,1-3H3,(H,22,23)
InChIKeyJLXFAQFUQOMIPI-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.34
Rot. Bonds8

About 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone

2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 53338454) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID53338454
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2c(NCCCO)nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C21H25N3O3/c1-14-11-18-19(12-15(14)2)24(21(23-18)22-9-4-10-25)13-20(26)16-5-7-17(27-3)8-6-16/h5-8,11-12,25H,4,9-10,13H2,1-3H3,(H,22,23)
InChIKeyJLXFAQFUQOMIPI-UHFFFAOYSA-N
XLogP3.34
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 2850347
2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide
CID 163331363
methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide
CID 53351445
2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-phenylethanone
CID 2850068
2-[2-[(4-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]ethanol
CID 94755704
1-(4-bromophenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide
CID 2851199
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)acetamide
CID 46295554
4-[[(5-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]benzamide
CID 142463367
2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride
CID 53312832
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 62129687
2-[2-[(3-methoxyphenoxy)methyl]-5,6-dimethylbenzimidazol-1-yl]ethanol
CID 82149347
N-(3-hydroxypropyl)-7-methoxy-2-methylquinoline-3-carboxamide
CID 78854787

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone (CID 53338454) is 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2c(NCCCO)nc3cc(C)c(C)cc32)cc1.
What is the InChIKey of 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is JLXFAQFUQOMIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-11-18-19(12-15(14)2)24(21(23-18)22-9-4-10-25)13-20(26)16-5-7-17(27-3)8-6-16/h5-8,11-12,25H,4,9-10,13H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 367.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 53338454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).