3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide

C29H27N5O2 — CID 141482496

IUPAC3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4nc5ccccc5[nH]4)c3)c2)cc1
InChIInChI=1S/C29H27N5O2/c1-19-10-12-21(13-11-19)18-31-28(35)23-7-5-6-22(16-23)20(2)36-24-14-15-30-27(17-24)34-29-32-25-8-3-4-9-26(25)33-29/h3-17,20H,18H2,1-2H3,(H,31,35)(H2,30,32,33,34)
InChIKeyFAMNHFCNERMKMJ-UHFFFAOYSA-N
MW477.57 g/mol
LogP6.08
Rot. Bonds8

About 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide

3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 141482496) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID141482496
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4nc5ccccc5[nH]4)c3)c2)cc1
InChIInChI=1S/C29H27N5O2/c1-19-10-12-21(13-11-19)18-31-28(35)23-7-5-6-22(16-23)20(2)36-24-14-15-30-27(17-24)34-29-32-25-8-3-4-9-26(25)33-29/h3-17,20H,18H2,1-2H3,(H,31,35)(H2,30,32,33,34)
InChIKeyFAMNHFCNERMKMJ-UHFFFAOYSA-N
XLogP6.08
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide (CID 141482496) is 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4nc5ccccc5[nH]4)c3)c2)cc1.
What is the InChIKey of 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is FAMNHFCNERMKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-19-10-12-21(13-11-19)18-31-28(35)23-7-5-6-22(16-23)20(2)36-24-14-15-30-27(17-24)34-29-32-25-8-3-4-9-26(25)33-29/h3-17,20H,18H2,1-2H3,(H,31,35)(H2,30,32,33,34).
What are the key properties of 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 477.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(1H-benzimidazol-2-ylamino)-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 141482496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).