ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate

C27H28N4O2 — CID 4915547

IUPACethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(/C(N)=N/C(C)C)cc1)n2Cc1ccccc1
InChIInChI=1S/C27H28N4O2/c1-4-33-27(32)22-14-15-24-23(16-22)30-26(31(24)17-19-8-6-5-7-9-19)21-12-10-20(11-13-21)25(28)29-18(2)3/h5-16,18H,4,17H2,1-3H3,(H2,28,29)
InChIKeyTXFKNBRFOSJDLI-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.04
Rot. Bonds7

About ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate

ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate (PubChem CID 4915547) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate
PubChem CID4915547
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Nameethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(/C(N)=N/C(C)C)cc1)n2Cc1ccccc1
InChIInChI=1S/C27H28N4O2/c1-4-33-27(32)22-14-15-24-23(16-22)30-26(31(24)17-19-8-6-5-7-9-19)21-12-10-20(11-13-21)25(28)29-18(2)3/h5-16,18H,4,17H2,1-3H3,(H2,28,29)
InChIKeyTXFKNBRFOSJDLI-UHFFFAOYSA-N
XLogP5.04
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-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

Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, methyl ester
CID 55935
Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
Methyl candesartan
CID 15654696
Methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-biphenyl-4-yl)methyl)-1H-benz-imidazole-7-carboxylate
CID 135723831
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
1H-naphtho[2,3-d]imidazol-2-ylmethyl 4-aminobenzoate
CID 768528
4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
2-(9-Ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CID 90202558

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate (CID 4915547) is ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(/C(N)=N/C(C)C)cc1)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate?
The InChIKey is TXFKNBRFOSJDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-4-33-27(32)22-14-15-24-23(16-22)30-26(31(24)17-19-8-6-5-7-9-19)21-12-10-20(11-13-21)25(28)29-18(2)3/h5-16,18H,4,17H2,1-3H3,(H2,28,29).
What are the key properties of ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate?
ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 4915547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).