ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate

C25H24N4O2 — CID 4915544

IUPACethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(/C(N)=N/CCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C25H24N4O2/c1-2-31-25(30)20-12-13-21-22(16-20)29-24(28-21)19-10-8-18(9-11-19)23(26)27-15-14-17-6-4-3-5-7-17/h3-13,16H,2,14-15H2,1H3,(H2,26,27)(H,28,29)
InChIKeyUQDFSCCALNRNFG-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.35
Rot. Bonds7

About ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate

ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate (PubChem CID 4915544) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate
PubChem CID4915544
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Nameethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(/C(N)=N/CCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C25H24N4O2/c1-2-31-25(30)20-12-13-21-22(16-20)29-24(28-21)19-10-8-18(9-11-19)23(26)27-15-14-17-6-4-3-5-7-17/h3-13,16H,2,14-15H2,1H3,(H2,26,27)(H,28,29)
InChIKeyUQDFSCCALNRNFG-UHFFFAOYSA-N
XLogP4.35
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, methyl ester
CID 55935
Brd4770
CID 72193870
2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
CID 646135
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
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-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate (CID 4915544) is ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(-c3ccc(/C(N)=N/CCc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is UQDFSCCALNRNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-2-31-25(30)20-12-13-21-22(16-20)29-24(28-21)19-10-8-18(9-11-19)23(26)27-15-14-17-6-4-3-5-7-17/h3-13,16H,2,14-15H2,1H3,(H2,26,27)(H,28,29).
What are the key properties of ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 4915544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).