2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine

C21H27N5O — CID 58730833

IUPAC2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2cc(C)c3c(c2)=NC(=C2C=CN(O)C=C2)N=3)CC1
InChIInChI=1S/C21H27N5O/c1-15-13-18(16-3-8-25(9-4-16)12-7-22-2)14-19-20(15)24-21(23-19)17-5-10-26(27)11-6-17/h5-6,10-11,13-14,16,22,27H,3-4,7-9,12H2,1-2H3
InChIKeyMKAYMQRBIOQKFX-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.59
Rot. Bonds4

About 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine

2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine (PubChem CID 58730833) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine
PubChem CID58730833
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2cc(C)c3c(c2)=NC(=C2C=CN(O)C=C2)N=3)CC1
InChIInChI=1S/C21H27N5O/c1-15-13-18(16-3-8-25(9-4-16)12-7-22-2)14-19-20(15)24-21(23-19)17-5-10-26(27)11-6-17/h5-6,10-11,13-14,16,22,27H,3-4,7-9,12H2,1-2H3
InChIKeyMKAYMQRBIOQKFX-UHFFFAOYSA-N
XLogP1.59
TPSA63.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10660877, Example 56
CID 148397599
N-[2-[1-(1,2-dihydropyridin-4-yl)ethylideneamino]ethyl]-1-piperidin-4-ylethanimine
CID 5232464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine (CID 58730833) is 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine is CNCCN1CCC(c2cc(C)c3c(c2)=NC(=C2C=CN(O)C=C2)N=3)CC1.
What is the InChIKey of 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine?
The InChIKey is MKAYMQRBIOQKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15-13-18(16-3-8-25(9-4-16)12-7-22-2)14-19-20(15)24-21(23-19)17-5-10-26(27)11-6-17/h5-6,10-11,13-14,16,22,27H,3-4,7-9,12H2,1-2H3.
What are the key properties of 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine?
2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine has a molecular weight of 365.48 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-hydroxy-4-pyridinylidene)-7-methylbenzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine is sourced from PubChem (CID 58730833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).