3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one

C22H26N4O3 — CID 135638338

IUPAC3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2ccc3c(c2)nc(CN2CCCCCC2)n3C)c(=O)o1
InChIInChI=1S/C22H26N4O3/c1-15-11-20(27)17(22(28)29-15)13-23-16-7-8-19-18(12-16)24-21(25(19)2)14-26-9-5-3-4-6-10-26/h7-8,11-13,27H,3-6,9-10,14H2,1-2H3/b23-13+
InChIKeyDRFQCHILABJREH-YDZHTSKRSA-N
MW394.48 g/mol
LogP3.67
Rot. Bonds4

About 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one

3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135638338) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135638338
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2ccc3c(c2)nc(CN2CCCCCC2)n3C)c(=O)o1
InChIInChI=1S/C22H26N4O3/c1-15-11-20(27)17(22(28)29-15)13-23-16-7-8-19-18(12-16)24-21(25(19)2)14-26-9-5-3-4-6-10-26/h7-8,11-13,27H,3-6,9-10,14H2,1-2H3/b23-13+
InChIKeyDRFQCHILABJREH-YDZHTSKRSA-N
XLogP3.67
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1H-Benzimidazole, 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-1-(2-(2-propenyloxy)ethyl)-, (E)-2-butenedioate (1:2)
CID 6448425
CID 119552
CID 119552
Bis(but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole
CID 3071005
(Z)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 6438162
Ethyl 3,5-dimethyl-1,2-dihydropyrido[1,2-a]benzimidazol-5-ium-4-carboxylate
CID 12374332
Ethyl 3,5-dimethyl-1,2-dihydropyrido[1,2-a]benzimidazol-5-ium-4-carboxylate perchlorate
CID 12374334
ethyl (2E,6E)-6-methyl-8-(2-methylbenzimidazol-1-yl)octa-2,6-dienoate
CID 21798402
Ethyl 6-methyl-8-(2-methylbenzimidazol-1-yl)octa-2,6-dienoate
CID 53854138
Methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate
CID 57104905
Ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate
CID 57281220

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one (CID 135638338) is 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(/C=N/c2ccc3c(c2)nc(CN2CCCCCC2)n3C)c(=O)o1.
What is the InChIKey of 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is DRFQCHILABJREH-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-11-20(27)17(22(28)29-15)13-23-16-7-8-19-18(12-16)24-21(25(19)2)14-26-9-5-3-4-6-10-26/h7-8,11-13,27H,3-6,9-10,14H2,1-2H3/b23-13+.
What are the key properties of 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one?
3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 394.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135638338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).