N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide

C28H30N4O4 — CID 67686739

IUPACN-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide
SMILESCOCCOc1ccc2nc(-c3ccc(C(=O)Nc4ccc(N5CCC(O)CC5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H30N4O4/c1-35-16-17-36-24-10-11-25-26(18-24)31-27(30-25)19-2-4-20(5-3-19)28(34)29-21-6-8-22(9-7-21)32-14-12-23(33)13-15-32/h2-11,18,23,33H,12-17H2,1H3,(H,29,34)(H,30,31)
InChIKeyMNXJQULRUMHSDR-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.47
Rot. Bonds8

About N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide

N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide (PubChem CID 67686739) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide
PubChem CID67686739
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC NameN-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide
SMILESCOCCOc1ccc2nc(-c3ccc(C(=O)Nc4ccc(N5CCC(O)CC5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H30N4O4/c1-35-16-17-36-24-10-11-25-26(18-24)31-27(30-25)19-2-4-20(5-3-19)28(34)29-21-6-8-22(9-7-21)32-14-12-23(33)13-15-32/h2-11,18,23,33H,12-17H2,1H3,(H,29,34)(H,30,31)
InChIKeyMNXJQULRUMHSDR-UHFFFAOYSA-N
XLogP4.47
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide (CID 67686739) is N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide is COCCOc1ccc2nc(-c3ccc(C(=O)Nc4ccc(N5CCC(O)CC5)cc4)cc3)[nH]c2c1.
What is the InChIKey of N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide?
The InChIKey is MNXJQULRUMHSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-35-16-17-36-24-10-11-25-26(18-24)31-27(30-25)19-2-4-20(5-3-19)28(34)29-21-6-8-22(9-7-21)32-14-12-23(33)13-15-32/h2-11,18,23,33H,12-17H2,1H3,(H,29,34)(H,30,31).
What are the key properties of N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide?
N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide has a molecular weight of 486.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 67686739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).