2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C24H29N5O3 — CID 5171925

IUPAC2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCOc1cc(C=NNc2nc3ccccc3[nH]2)ccc1OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C24H29N5O3/c1-16-7-6-8-17(2)29(16)23(30)15-32-21-12-11-18(13-22(21)31-3)14-25-28-24-26-19-9-4-5-10-20(19)27-24/h4-5,9-14,16-17H,6-8,15H2,1-3H3,(H2,26,27,28)
InChIKeyCSKLRSPQDOUQQU-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.19
Rot. Bonds7

About 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 5171925) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID5171925
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCOc1cc(C=NNc2nc3ccccc3[nH]2)ccc1OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C24H29N5O3/c1-16-7-6-8-17(2)29(16)23(30)15-32-21-12-11-18(13-22(21)31-3)14-25-28-24-26-19-9-4-5-10-20(19)27-24/h4-5,9-14,16-17H,6-8,15H2,1-3H3,(H2,26,27,28)
InChIKeyCSKLRSPQDOUQQU-UHFFFAOYSA-N
XLogP4.19
TPSA91.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 4689630
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 26058782
4-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 136806309
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514872
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 26888690
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6266969
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 136740591
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 39756303
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 5171925) is 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone is COc1cc(C=NNc2nc3ccccc3[nH]2)ccc1OCC(=O)N1C(C)CCCC1C.
What is the InChIKey of 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is CSKLRSPQDOUQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-16-7-6-8-17(2)29(16)23(30)15-32-21-12-11-18(13-22(21)31-3)14-25-28-24-26-19-9-4-5-10-20(19)27-24/h4-5,9-14,16-17H,6-8,15H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 435.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 5171925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).