1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde

C19H19N3O4 — CID 137029125

IUPAC1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde
SMILESCc1cc(-c2nc3cc(C=O)ccc3n2CC2COCCO2)c[nH]c1=O
InChIInChI=1S/C19H19N3O4/c1-12-6-14(8-20-19(12)24)18-21-16-7-13(10-23)2-3-17(16)22(18)9-15-11-25-4-5-26-15/h2-3,6-8,10,15H,4-5,9,11H2,1H3,(H,20,24)
InChIKeyBFQHPTOZDHITTN-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.93
Rot. Bonds4

About 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde

1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde (PubChem CID 137029125) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde
PubChem CID137029125
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde
SMILESCc1cc(-c2nc3cc(C=O)ccc3n2CC2COCCO2)c[nH]c1=O
InChIInChI=1S/C19H19N3O4/c1-12-6-14(8-20-19(12)24)18-21-16-7-13(10-23)2-3-17(16)22(18)9-15-11-25-4-5-26-15/h2-3,6-8,10,15H,4-5,9,11H2,1H3,(H,20,24)
InChIKeyBFQHPTOZDHITTN-UHFFFAOYSA-N
XLogP1.93
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 446804
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CID 162710762
Mls000756290
CID 292579
Methylbenzyl methylbenzimidazole piperidinylmethanone
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N-(3-ethoxypropyl)-1-(4-ethylphenyl)-1H-benzimidazole-5-carboxamide
CID 5048149
Morpholin-4-yl-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 2823608
N-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}benzamide
CID 2837113
1-cycloheptyl-N-(2,2-dimethoxyethyl)-1H-benzimidazole-5-carboxamide
CID 4058881
(4-Benzyl-piperazin-1-yl)-(2-methyl-1H-benzoimidazol-5-yl)-methanone
CID 6487925
3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-propionic acid
CID 9890882
2-(4-Acetylphenylamino)-N,N-diisopentyl-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazole-6-carboxamide
CID 10077773

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde (CID 137029125) is 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde is Cc1cc(-c2nc3cc(C=O)ccc3n2CC2COCCO2)c[nH]c1=O.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde?
The InChIKey is BFQHPTOZDHITTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-6-14(8-20-19(12)24)18-21-16-7-13(10-23)2-3-17(16)22(18)9-15-11-25-4-5-26-15/h2-3,6-8,10,15H,4-5,9,11H2,1H3,(H,20,24).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde?
1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde has a molecular weight of 353.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde is sourced from PubChem (CID 137029125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).