1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid

C24H35N5O3 — CID 142635882

IUPAC1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\C)N1CCC(Oc2cc3[nH]c(C(C)C)nc3c(N3CCC(C(=O)O)CC3)c2C)CC1
InChIInChI=1S/C24H35N5O3/c1-14(2)23-26-19-13-20(32-18-7-11-28(12-8-18)16(4)25)15(3)22(21(19)27-23)29-9-5-17(6-10-29)24(30)31/h13-14,17-18,25H,5-12H2,1-4H3,(H,26,27)(H,30,31)/b25-16+
InChIKeyUQBJRZCFIPYDIV-PCLIKHOPSA-N
MW441.58 g/mol
LogP4.14
Rot. Bonds5

About 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid

1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid (PubChem CID 142635882) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid
PubChem CID142635882
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\C)N1CCC(Oc2cc3[nH]c(C(C)C)nc3c(N3CCC(C(=O)O)CC3)c2C)CC1
InChIInChI=1S/C24H35N5O3/c1-14(2)23-26-19-13-20(32-18-7-11-28(12-8-18)16(4)25)15(3)22(21(19)27-23)29-9-5-17(6-10-29)24(30)31/h13-14,17-18,25H,5-12H2,1-4H3,(H,26,27)(H,30,31)/b25-16+
InChIKeyUQBJRZCFIPYDIV-PCLIKHOPSA-N
XLogP4.14
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid (CID 142635882) is 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid is [H]/N=C(\C)N1CCC(Oc2cc3[nH]c(C(C)C)nc3c(N3CCC(C(=O)O)CC3)c2C)CC1.
What is the InChIKey of 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid?
The InChIKey is UQBJRZCFIPYDIV-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-14(2)23-26-19-13-20(32-18-7-11-28(12-8-18)16(4)25)15(3)22(21(19)27-23)29-9-5-17(6-10-29)24(30)31/h13-14,17-18,25H,5-12H2,1-4H3,(H,26,27)(H,30,31)/b25-16+.
What are the key properties of 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid?
1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid has a molecular weight of 441.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-ethanimidoylpiperidin-4-yl)oxy-5-methyl-2-propan-2-yl-1H-benzimidazol-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142635882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).