4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid

C26H32N4O3 — CID 68796977

IUPAC4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCN(C(=O)c1ccc(Cn2cnc3ccccc32)cc1)C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C26H32N4O3/c1-26(2,3)23-15-20(13-14-30(23)25(32)33)28(4)24(31)19-11-9-18(10-12-19)16-29-17-27-21-7-5-6-8-22(21)29/h5-12,17,20,23H,13-16H2,1-4H3,(H,32,33)
InChIKeyCSRRWEHQCCMMEU-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.71
Rot. Bonds4

About 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid

4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 68796977) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID68796977
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCN(C(=O)c1ccc(Cn2cnc3ccccc32)cc1)C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C26H32N4O3/c1-26(2,3)23-15-20(13-14-30(23)25(32)33)28(4)24(31)19-11-9-18(10-12-19)16-29-17-27-21-7-5-6-8-22(21)29/h5-12,17,20,23H,13-16H2,1-4H3,(H,32,33)
InChIKeyCSRRWEHQCCMMEU-UHFFFAOYSA-N
XLogP4.71
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid (CID 68796977) is 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid is CN(C(=O)c1ccc(Cn2cnc3ccccc32)cc1)C1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is CSRRWEHQCCMMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-26(2,3)23-15-20(13-14-30(23)25(32)33)28(4)24(31)19-11-9-18(10-12-19)16-29-17-27-21-7-5-6-8-22(21)29/h5-12,17,20,23H,13-16H2,1-4H3,(H,32,33).
What are the key properties of 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid?
4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 448.57 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzimidazol-1-ylmethyl)benzoyl]-methylamino]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68796977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).