ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate

C21H30N4O4 — CID 69066675

IUPACethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1
InChIInChI=1S/C21H30N4O4/c1-5-28-18(26)15-6-7-16-17(12-15)24-19(23-16)22-13-14-8-10-25(11-9-14)20(27)29-21(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H2,22,23,24)
InChIKeyXHFCCGOXXJRBCN-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.80
Rot. Bonds5

About ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate

ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate (PubChem CID 69066675) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
PubChem CID69066675
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nameethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1
InChIInChI=1S/C21H30N4O4/c1-5-28-18(26)15-6-7-16-17(12-15)24-19(23-16)22-13-14-8-10-25(11-9-14)20(27)29-21(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H2,22,23,24)
InChIKeyXHFCCGOXXJRBCN-UHFFFAOYSA-N
XLogP3.80
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate (CID 69066675) is ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1.
What is the InChIKey of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate?
The InChIKey is XHFCCGOXXJRBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-5-28-18(26)15-6-7-16-17(12-15)24-19(23-16)22-13-14-8-10-25(11-9-14)20(27)29-21(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H2,22,23,24).
What are the key properties of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate?
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 69066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).