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

C23H28N4O2 — CID 5274471

IUPACethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate
SMILESCCCn1c(-c2ccc(/C(N)=N/C(C)C)cc2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H28N4O2/c1-5-13-27-20-12-11-18(23(28)29-6-2)14-19(20)26-22(27)17-9-7-16(8-10-17)21(24)25-15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H2,24,25)
InChIKeyNVBKDBBZVVOFPH-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.40
Rot. Bonds7

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

ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate (PubChem CID 5274471) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate
PubChem CID5274471
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Nameethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate
SMILESCCCn1c(-c2ccc(/C(N)=N/C(C)C)cc2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H28N4O2/c1-5-13-27-20-12-11-18(23(28)29-6-2)14-19(20)26-22(27)17-9-7-16(8-10-17)21(24)25-15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H2,24,25)
InChIKeyNVBKDBBZVVOFPH-UHFFFAOYSA-N
XLogP4.40
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.40
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'}

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Related Compounds

ethyl 1-ethyl-2-(3-hydroxy-4-methoxyphenyl)benzimidazole-5-carboxylate
CID 39904014
ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
CID 139082940
methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate
CID 172677578
ethyl 5-methyl-1-propylbenzimidazole-2-carboxylate
CID 55189984
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804
ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate
CID 55189985
ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate
CID 12837956
ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
(1-propyl-2-pyridin-4-ylbenzimidazol-5-yl)methanamine
CID 65038224
1-(3-aminopropyl)-2-phenylbenzimidazole-5-carboxamide
CID 122192066

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate (CID 5274471) is ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate is CCCn1c(-c2ccc(/C(N)=N/C(C)C)cc2)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate?
The InChIKey is NVBKDBBZVVOFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-5-13-27-20-12-11-18(23(28)29-6-2)14-19(20)26-22(27)17-9-7-16(8-10-17)21(24)25-15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H2,24,25).
What are the key properties of ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate?
ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate is sourced from PubChem (CID 5274471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).