ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C31H37N5O2 — CID 143894659

IUPACethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESC=C(N/N=N/C)c1ccccc1-c1ccc(Cn2c(CCCC)nc3cccc(C(=O)OC)c32)cc1.CC
InChIInChI=1S/C29H31N5O2.C2H6/c1-5-6-14-27-31-26-13-9-12-25(29(35)36-4)28(26)34(27)19-21-15-17-22(18-16-21)24-11-8-7-10-23(24)20(2)32-33-30-3;1-2/h7-13,15-18H,2,5-6,14,19H2,1,3-4H3,(H,30,32);1-2H3
InChIKeyIUUUHUDUZAMWOM-UHFFFAOYSA-N
MW511.67 g/mol
LogP7.46
Rot. Bonds10

About ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate

ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 143894659) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID143894659
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Nameethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESC=C(N/N=N/C)c1ccccc1-c1ccc(Cn2c(CCCC)nc3cccc(C(=O)OC)c32)cc1.CC
InChIInChI=1S/C29H31N5O2.C2H6/c1-5-6-14-27-31-26-13-9-12-25(29(35)36-4)28(26)34(27)19-21-15-17-22(18-16-21)24-11-8-7-10-23(24)20(2)32-33-30-3;1-2/h7-13,15-18H,2,5-6,14,19H2,1,3-4H3,(H,30,32);1-2H3
InChIKeyIUUUHUDUZAMWOM-UHFFFAOYSA-N
XLogP7.46
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
methyl 2-(2-methylsulfanylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654729
pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962932
methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate
CID 54532021
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 143894659) is ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate is C=C(N/N=N/C)c1ccccc1-c1ccc(Cn2c(CCCC)nc3cccc(C(=O)OC)c32)cc1.CC.
What is the InChIKey of ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is IUUUHUDUZAMWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C2H6/c1-5-6-14-27-31-26-13-9-12-25(29(35)36-4)28(26)34(27)19-21-15-17-22(18-16-21)24-11-8-7-10-23(24)20(2)32-33-30-3;1-2/h7-13,15-18H,2,5-6,14,19H2,1,3-4H3,(H,30,32);1-2H3.
What are the key properties of ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 143894659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).