methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate

C29H30N4O4 — CID 54532021

IUPACmethyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccccc1-c1ccccc1C(N)=NOC(C)=O
InChIInChI=1S/C29H30N4O4/c1-4-5-17-26-31-25-16-10-15-24(29(35)36-3)27(25)33(26)18-20-11-6-7-12-21(20)22-13-8-9-14-23(22)28(30)32-37-19(2)34/h6-16H,4-5,17-18H2,1-3H3,(H2,30,32)
InChIKeyYXEZRZOVLZCEAD-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.06
Rot. Bonds9

About methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate

methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate (PubChem CID 54532021) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate
PubChem CID54532021
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Namemethyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccccc1-c1ccccc1C(N)=NOC(C)=O
InChIInChI=1S/C29H30N4O4/c1-4-5-17-26-31-25-16-10-15-24(29(35)36-3)27(25)33(26)18-20-11-6-7-12-21(20)22-13-8-9-14-23(22)28(30)32-37-19(2)34/h6-16H,4-5,17-18H2,1-3H3,(H2,30,32)
InChIKeyYXEZRZOVLZCEAD-UHFFFAOYSA-N
XLogP5.06
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 143894659
pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962932
methyl 2-(2-methylsulfanylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654729
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
2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid
CID 142633081
methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67563297
2-piperidin-1-ylethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962935
methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate
CID 89077541

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate (CID 54532021) is methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate is CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccccc1-c1ccccc1C(N)=NOC(C)=O.
What is the InChIKey of methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate?
The InChIKey is YXEZRZOVLZCEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-4-5-17-26-31-25-16-10-15-24(29(35)36-3)27(25)33(26)18-20-11-6-7-12-21(20)22-13-8-9-14-23(22)28(30)32-37-19(2)34/h6-16H,4-5,17-18H2,1-3H3,(H2,30,32).
What are the key properties of methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate?
methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate is sourced from PubChem (CID 54532021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).