4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

C24H25N5O2 — CID 22041175

IUPAC4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)[nH]c3c2)ccn1
InChIInChI=1S/C24H25N5O2/c1-24(2,3)15-6-5-7-16(12-15)27-23-28-19-9-8-17(13-20(19)29-23)31-18-10-11-26-21(14-18)22(30)25-4/h5-14H,1-4H3,(H,25,30)(H2,27,28,29)
InChIKeyDQBWGNBCCGPECC-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.15
Rot. Bonds5

About 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 22041175) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID22041175
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)[nH]c3c2)ccn1
InChIInChI=1S/C24H25N5O2/c1-24(2,3)15-6-5-7-16(12-15)27-23-28-19-9-8-17(13-20(19)29-23)31-18-10-11-26-21(14-18)22(30)25-4/h5-14H,1-4H3,(H,25,30)(H2,27,28,29)
InChIKeyDQBWGNBCCGPECC-UHFFFAOYSA-N
XLogP5.15
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 22041175) is 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)[nH]c3c2)ccn1.
What is the InChIKey of 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is DQBWGNBCCGPECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-24(2,3)15-6-5-7-16(12-15)27-23-28-19-9-8-17(13-20(19)29-23)31-18-10-11-26-21(14-18)22(30)25-4/h5-14H,1-4H3,(H,25,30)(H2,27,28,29).
What are the key properties of 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 22041175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).