methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate

C21H31N5O2 — CID 142635880

IUPACmethyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate
SMILES[H]/N=C(\C)N1CCC(N(CC(C)C(=O)OC)c2ccc3nc(C)n(C)c3c2)CC1
InChIInChI=1S/C21H31N5O2/c1-14(21(27)28-5)13-26(17-8-10-25(11-9-17)15(2)22)18-6-7-19-20(12-18)24(4)16(3)23-19/h6-7,12,14,17,22H,8-11,13H2,1-5H3/b22-15+
InChIKeyBHEDEKKWKPNEMW-PXLXIMEGSA-N
MW385.51 g/mol
LogP2.96
Rot. Bonds5

About methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate

methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate (PubChem CID 142635880) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate
PubChem CID142635880
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Namemethyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate
SMILES[H]/N=C(\C)N1CCC(N(CC(C)C(=O)OC)c2ccc3nc(C)n(C)c3c2)CC1
InChIInChI=1S/C21H31N5O2/c1-14(21(27)28-5)13-26(17-8-10-25(11-9-17)15(2)22)18-6-7-19-20(12-18)24(4)16(3)23-19/h6-7,12,14,17,22H,8-11,13H2,1-5H3/b22-15+
InChIKeyBHEDEKKWKPNEMW-PXLXIMEGSA-N
XLogP2.96
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate (CID 142635880) is methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate is [H]/N=C(\C)N1CCC(N(CC(C)C(=O)OC)c2ccc3nc(C)n(C)c3c2)CC1.
What is the InChIKey of methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate?
The InChIKey is BHEDEKKWKPNEMW-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-14(21(27)28-5)13-26(17-8-10-25(11-9-17)15(2)22)18-6-7-19-20(12-18)24(4)16(3)23-19/h6-7,12,14,17,22H,8-11,13H2,1-5H3/b22-15+.
What are the key properties of methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate?
methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate has a molecular weight of 385.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 142635880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).