2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone

C28H30N4O2 — CID 158421252

IUPAC2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
SMILESCn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(CC(=O)C4CC4)c3)ccc21
InChIInChI=1S/C28H30N4O2/c1-28(2,3)19-6-5-7-20(14-19)30-27-31-24-17-22(10-11-25(24)32(27)4)34-23-12-13-29-21(15-23)16-26(33)18-8-9-18/h5-7,10-15,17-18H,8-9,16H2,1-4H3,(H,30,31)
InChIKeyHANBPTHLWLJIBB-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.32
Rot. Bonds7

About 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone

2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone (PubChem CID 158421252) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
PubChem CID158421252
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
SMILESCn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(CC(=O)C4CC4)c3)ccc21
InChIInChI=1S/C28H30N4O2/c1-28(2,3)19-6-5-7-20(14-19)30-27-31-24-17-22(10-11-25(24)32(27)4)34-23-12-13-29-21(15-23)16-26(33)18-8-9-18/h5-7,10-15,17-18H,8-9,16H2,1-4H3,(H,30,31)
InChIKeyHANBPTHLWLJIBB-UHFFFAOYSA-N
XLogP6.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone with MolForge

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Related Compounds

2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone
CID 159616371
methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 162200780
1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one
CID 159369842
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
CID 59790245
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
CID 59790061
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxolane-3-carboxamide
CID 59789993
1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159056198
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 58665180
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane
CID 161269377
(2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
CID 69004844
1-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159742313

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone?
The IUPAC name of 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone (CID 158421252) is 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone?
The canonical SMILES for 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone is Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(CC(=O)C4CC4)c3)ccc21.
What is the InChIKey of 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone?
The InChIKey is HANBPTHLWLJIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-28(2,3)19-6-5-7-20(14-19)30-27-31-24-17-22(10-11-25(24)32(27)4)34-23-12-13-29-21(15-23)16-26(33)18-8-9-18/h5-7,10-15,17-18H,8-9,16H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone?
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone has a molecular weight of 454.57 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone is sourced from PubChem (CID 158421252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).