methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate

C21H25N3O3 — CID 139419612

IUPACmethyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1cc2[nH]c(Nc3ccc(C(C)C)cc3)nc2cc1OC
InChIInChI=1S/C21H25N3O3/c1-13(2)14-5-8-16(9-6-14)22-21-23-17-11-15(7-10-20(25)27-4)19(26-3)12-18(17)24-21/h5-6,8-9,11-13H,7,10H2,1-4H3,(H2,22,23,24)
InChIKeyARRZZQQURKRLSU-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.54
Rot. Bonds7

About methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate

methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate (PubChem CID 139419612) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate
PubChem CID139419612
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1cc2[nH]c(Nc3ccc(C(C)C)cc3)nc2cc1OC
InChIInChI=1S/C21H25N3O3/c1-13(2)14-5-8-16(9-6-14)22-21-23-17-11-15(7-10-20(25)27-4)19(26-3)12-18(17)24-21/h5-6,8-9,11-13H,7,10H2,1-4H3,(H2,22,23,24)
InChIKeyARRZZQQURKRLSU-UHFFFAOYSA-N
XLogP4.54
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid
CID 139419513
4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid
CID 139419465
1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid
CID 144901844
methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate
CID 54410073
methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
CID 99991101
1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
CID 144901854
methyl 3-(5-iodo-2-methoxyphenyl)propanoate
CID 82552102
N-(3-ethyl-4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 115143741
1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one
CID 59609955
methyl 2-[2-(4-propan-2-ylanilino)-1,3-thiazol-4-yl]acetate
CID 112724647
1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate
CID 144901685
4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682176

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate?
The IUPAC name of methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate (CID 139419612) is methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate is COC(=O)CCc1cc2[nH]c(Nc3ccc(C(C)C)cc3)nc2cc1OC.
What is the InChIKey of methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate?
The InChIKey is ARRZZQQURKRLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13(2)14-5-8-16(9-6-14)22-21-23-17-11-15(7-10-20(25)27-4)19(26-3)12-18(17)24-21/h5-6,8-9,11-13H,7,10H2,1-4H3,(H2,22,23,24).
What are the key properties of methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate?
methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate has a molecular weight of 367.45 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate is sourced from PubChem (CID 139419612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).