ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

C22H25FN4O2 — CID 3019916

IUPACethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O2/c1-2-29-22(28)26-13-11-18(12-14-26)24-21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,24,25)
InChIKeyMMPSFTZVUMTCKV-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.26
Rot. Bonds5

About ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 3019916) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID3019916
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Nameethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O2/c1-2-29-22(28)26-13-11-18(12-14-26)24-21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,24,25)
InChIKeyMMPSFTZVUMTCKV-UHFFFAOYSA-N
XLogP4.26
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (CID 3019916) is ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is MMPSFTZVUMTCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-2-29-22(28)26-13-11-18(12-14-26)24-21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,24,25).
What are the key properties of ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3019916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).