methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate

C20H28N4O4 — CID 142635925

IUPACmethyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate
SMILES[H]/N=C(\C)N1CCC(Oc2cc3[nH]c(C)nc3c(C)c2OC(C)C(=O)OC)CC1
InChIInChI=1S/C20H28N4O4/c1-11-18-16(22-14(4)23-18)10-17(19(11)27-12(2)20(25)26-5)28-15-6-8-24(9-7-15)13(3)21/h10,12,15,21H,6-9H2,1-5H3,(H,22,23)/b21-13+
InChIKeyMABGDCFXLAFZNC-FYJGNVAPSA-N
MW388.47 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate

methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate (PubChem CID 142635925) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate
PubChem CID142635925
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Namemethyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate
SMILES[H]/N=C(\C)N1CCC(Oc2cc3[nH]c(C)nc3c(C)c2OC(C)C(=O)OC)CC1
InChIInChI=1S/C20H28N4O4/c1-11-18-16(22-14(4)23-18)10-17(19(11)27-12(2)20(25)26-5)28-15-6-8-24(9-7-15)13(3)21/h10,12,15,21H,6-9H2,1-5H3,(H,22,23)/b21-13+
InChIKeyMABGDCFXLAFZNC-FYJGNVAPSA-N
XLogP2.96
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate with MolForge

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Related Compounds

2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanamide
CID 142635871
1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid
CID 142635882
methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate
CID 142635894
1-[4-[(4-methyl-2-propyl-1H-benzimidazol-5-yl)oxy]piperidin-1-yl]ethanimine
CID 142635886
1-[4-[(2-ethyl-7-methyl-3H-benzimidazol-5-yl)oxy]piperidin-1-yl]ethanimine
CID 142635933
tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate
CID 142635910
2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide
CID 22100864
methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate
CID 142635880
tert-butyl 4-[(6-hydroxy-2-methyl-1H-benzimidazol-5-yl)oxy]piperidine-1-carboxylate
CID 22100795
methane;1-(4-methoxypiperidin-1-yl)ethanimine
CID 159843772
2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid
CID 67620014
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate?
The IUPAC name of methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate (CID 142635925) is methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate.
What is the SMILES notation for methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate?
The canonical SMILES for methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate is [H]/N=C(\C)N1CCC(Oc2cc3[nH]c(C)nc3c(C)c2OC(C)C(=O)OC)CC1.
What is the InChIKey of methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate?
The InChIKey is MABGDCFXLAFZNC-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-11-18-16(22-14(4)23-18)10-17(19(11)27-12(2)20(25)26-5)28-15-6-8-24(9-7-15)13(3)21/h10,12,15,21H,6-9H2,1-5H3,(H,22,23)/b21-13+.
What are the key properties of methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate?
methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate has a molecular weight of 388.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate is sourced from PubChem (CID 142635925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).