methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate

C21H29N3O5 — CID 142635894

IUPACmethyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(C)nc2c1C
InChIInChI=1S/C21H29N3O5/c1-12-17(19(25)27-6)16(11-15-18(12)23-13(2)22-15)28-14-7-9-24(10-8-14)20(26)29-21(3,4)5/h11,14H,7-10H2,1-6H3,(H,22,23)
InChIKeyMKUQDKJUNZMFEL-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.74
Rot. Bonds3

About methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate

methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate (PubChem CID 142635894) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate
PubChem CID142635894
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namemethyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(C)nc2c1C
InChIInChI=1S/C21H29N3O5/c1-12-17(19(25)27-6)16(11-15-18(12)23-13(2)22-15)28-14-7-9-24(10-8-14)20(26)29-21(3,4)5/h11,14H,7-10H2,1-6H3,(H,22,23)
InChIKeyMKUQDKJUNZMFEL-UHFFFAOYSA-N
XLogP3.74
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate
CID 142635910
tert-butyl 4-[(6-hydroxy-2-methyl-1H-benzimidazol-5-yl)oxy]piperidine-1-carboxylate
CID 22100795
methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-indole-2-carboxylate
CID 53487119
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
CID 113223911
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate
CID 172774319
tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate
CID 23659015
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[(2-amino-5-chloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 170715808
tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68984474

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate (CID 142635894) is methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate is COC(=O)c1c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(C)nc2c1C.
What is the InChIKey of methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate?
The InChIKey is MKUQDKJUNZMFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-12-17(19(25)27-6)16(11-15-18(12)23-13(2)22-15)28-14-7-9-24(10-8-14)20(26)29-21(3,4)5/h11,14H,7-10H2,1-6H3,(H,22,23).
What are the key properties of methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate?
methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 142635894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).