[2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone

C28H29N5O2 — CID 123376764

IUPAC[2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone
SMILES[H]/N=C(\C)c1c(C)cccc1OCC1CCCN(C(=O)c2ccnc(-n3cnc4ccccc43)c2)C1
InChIInChI=1S/C28H29N5O2/c1-19-7-5-11-25(27(19)20(2)29)35-17-21-8-6-14-32(16-21)28(34)22-12-13-30-26(15-22)33-18-31-23-9-3-4-10-24(23)33/h3-5,7,9-13,15,18,21,29H,6,8,14,16-17H2,1-2H3/b29-20+
InChIKeyDGVPYFQPLMOERS-ZTKZIYFRSA-N
MW467.57 g/mol
LogP5.05
Rot. Bonds6

About [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone

[2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone (PubChem CID 123376764) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone
PubChem CID123376764
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name[2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone
SMILES[H]/N=C(\C)c1c(C)cccc1OCC1CCCN(C(=O)c2ccnc(-n3cnc4ccccc43)c2)C1
InChIInChI=1S/C28H29N5O2/c1-19-7-5-11-25(27(19)20(2)29)35-17-21-8-6-14-32(16-21)28(34)22-12-13-30-26(15-22)33-18-31-23-9-3-4-10-24(23)33/h3-5,7,9-13,15,18,21,29H,6,8,14,16-17H2,1-2H3/b29-20+
InChIKeyDGVPYFQPLMOERS-ZTKZIYFRSA-N
XLogP5.05
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 51586964
N-ethyl-2-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyridine-4-carboxamide
CID 97269555
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride
CID 154889232
[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95885714
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 123907463
[3-[[1-(2-methylbenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50847103
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638623
[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidin-1-yl]-phenylmethanone
CID 18332676

Frequently Asked Questions

What is the IUPAC name of [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone (CID 123376764) is [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone is [H]/N=C(\C)c1c(C)cccc1OCC1CCCN(C(=O)c2ccnc(-n3cnc4ccccc43)c2)C1.
What is the InChIKey of [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone?
The InChIKey is DGVPYFQPLMOERS-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-19-7-5-11-25(27(19)20(2)29)35-17-21-8-6-14-32(16-21)28(34)22-12-13-30-26(15-22)33-18-31-23-9-3-4-10-24(23)33/h3-5,7,9-13,15,18,21,29H,6,8,14,16-17H2,1-2H3/b29-20+.
What are the key properties of [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone?
[2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone has a molecular weight of 467.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123376764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).