2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C22H25N3O4 — CID 25191056

IUPAC2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESO=C(OCCOCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H25N3O4/c26-21-23-19-8-4-5-9-20(19)25(21)18-10-12-24(13-11-18)22(27)29-15-14-28-16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,26)
InChIKeyQIGHLPNWJIKCKR-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.32
Rot. Bonds6

About 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 25191056) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID25191056
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESO=C(OCCOCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H25N3O4/c26-21-23-19-8-4-5-9-20(19)25(21)18-10-12-24(13-11-18)22(27)29-15-14-28-16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,26)
InChIKeyQIGHLPNWJIKCKR-UHFFFAOYSA-N
XLogP3.32
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 25191056) is 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is O=C(OCCOCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is QIGHLPNWJIKCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-21-23-19-8-4-5-9-20(19)25(21)18-10-12-24(13-11-18)22(27)29-15-14-28-16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,26).
What are the key properties of 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 25191056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).