bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid

C44H58N8O8 — CID 67895703

IUPACbis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid
SMILESCc1ccc(Cn2c(NC3CCCN(CCO)CC3)nc3ccccc32)o1.Cc1ccc(Cn2c(NC3CCCN(CCO)CC3)nc3ccccc32)o1.O=C(O)C(=O)O
InChIInChI=1S/2C21H28N4O2.C2H2O4/c2*1-16-8-9-18(27-16)15-25-20-7-3-2-6-19(20)23-21(25)22-17-5-4-11-24(12-10-17)13-14-26;3-1(4)2(5)6/h2*2-3,6-9,17,26H,4-5,10-15H2,1H3,(H,22,23);(H,3,4)(H,5,6)
InChIKeyURKRFIHDZGOAHX-UHFFFAOYSA-N
MW827.00 g/mol
LogP5.65
Rot. Bonds12

About bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid

bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid (PubChem CID 67895703) has the molecular formula C44H58N8O8 and a molecular weight of 827.00 g/mol. Its IUPAC name is bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid.

Molecular Properties

Compound Namebis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid
PubChem CID67895703
Molecular FormulaC44H58N8O8
Molecular Weight827.00 g/mol
Exact Mass826.44
IUPAC Namebis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid
SMILESCc1ccc(Cn2c(NC3CCCN(CCO)CC3)nc3ccccc32)o1.Cc1ccc(Cn2c(NC3CCCN(CCO)CC3)nc3ccccc32)o1.O=C(O)C(=O)O
InChIInChI=1S/2C21H28N4O2.C2H2O4/c2*1-16-8-9-18(27-16)15-25-20-7-3-2-6-19(20)23-21(25)22-17-5-4-11-24(12-10-17)13-14-26;3-1(4)2(5)6/h2*2-3,6-9,17,26H,4-5,10-15H2,1H3,(H,22,23);(H,3,4)(H,5,6)
InChIKeyURKRFIHDZGOAHX-UHFFFAOYSA-N
XLogP5.65
TPSA207.52 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate
CID 19875923
bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate
CID 70358450
3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide
CID 54014353
3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-b]pyridin-2-amine;oxalic acid
CID 86743720
2-[2-(cyclobutylamino)benzimidazol-1-yl]ethanol
CID 115144104
5-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]furan-3-carboxylic acid
CID 67885256
ethyl 4-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 22009363
1-methyl-N-[2-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]indole-2-carboxamide
CID 19105058
1-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-sulfanylurea
CID 88707524
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-amine
CID 22343470
7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 15037439
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine
CID 511008

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid?
The IUPAC name of bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid (CID 67895703) is bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid.
What is the SMILES notation for bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid?
The canonical SMILES for bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid is Cc1ccc(Cn2c(NC3CCCN(CCO)CC3)nc3ccccc32)o1.Cc1ccc(Cn2c(NC3CCCN(CCO)CC3)nc3ccccc32)o1.O=C(O)C(=O)O.
What is the InChIKey of bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid?
The InChIKey is URKRFIHDZGOAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H28N4O2.C2H2O4/c2*1-16-8-9-18(27-16)15-25-20-7-3-2-6-19(20)23-21(25)22-17-5-4-11-24(12-10-17)13-14-26;3-1(4)2(5)6/h2*2-3,6-9,17,26H,4-5,10-15H2,1H3,(H,22,23);(H,3,4)(H,5,6).
What are the key properties of bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid?
bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid has a molecular weight of 827.00 g/mol, XLogP of 5.65, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid is sourced from PubChem (CID 67895703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).