2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide

C23H26N4O2 — CID 11257801

IUPAC2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)C=C(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C(C)(C)N1
InChIInChI=1S/C23H26N4O2/c1-22(2)12-15(23(3,4)27-22)13-29-16-10-8-14(9-11-16)21-25-18-7-5-6-17(20(24)28)19(18)26-21/h5-12,27H,13H2,1-4H3,(H2,24,28)(H,25,26)
InChIKeyKINYDIYOQDQFLT-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.79
Rot. Bonds5

About 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide

2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 11257801) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID11257801
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)C=C(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C(C)(C)N1
InChIInChI=1S/C23H26N4O2/c1-22(2)12-15(23(3,4)27-22)13-29-16-10-8-14(9-11-16)21-25-18-7-5-6-17(20(24)28)19(18)26-21/h5-12,27H,13H2,1-4H3,(H2,24,28)(H,25,26)
InChIKeyKINYDIYOQDQFLT-UHFFFAOYSA-N
XLogP3.79
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide (CID 11257801) is 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide is CC1(C)C=C(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C(C)(C)N1.
What is the InChIKey of 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is KINYDIYOQDQFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-22(2)12-15(23(3,4)27-22)13-29-16-10-8-14(9-11-16)21-25-18-7-5-6-17(20(24)28)19(18)26-21/h5-12,27H,13H2,1-4H3,(H2,24,28)(H,25,26).
What are the key properties of 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide?
2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11257801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).