tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate

C26H29N3O3 — CID 76556644

IUPACtert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2nc3ccccc3n2C=Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O3/c1-26(2,3)32-25(31)28-16-14-20(15-17-28)23(30)24-27-21-11-7-8-12-22(21)29(24)18-13-19-9-5-4-6-10-19/h4-13,18,20H,14-17H2,1-3H3
InChIKeySZBYFFNNWQXCBW-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.49
Rot. Bonds4

About tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate (PubChem CID 76556644) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate
PubChem CID76556644
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nametert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2nc3ccccc3n2C=Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O3/c1-26(2,3)32-25(31)28-16-14-20(15-17-28)23(30)24-27-21-11-7-8-12-22(21)29(24)18-13-19-9-5-4-6-10-19/h4-13,18,20H,14-17H2,1-3H3
InChIKeySZBYFFNNWQXCBW-UHFFFAOYSA-N
XLogP5.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate
CID 70104650
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tert-butyl 4-(2-benzofuran-1-carbonyl)piperidine-1-carboxylate
CID 141001592
tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 40716679
tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094506
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 55407431
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl 4-(3-pyridin-4-ylprop-2-enyl)piperidine-1-carboxylate
CID 66673725
tert-butyl 4-[1-[(Z)-3-phenylprop-2-enoxy]ethyl]piperidine-1-carboxylate
CID 70052022
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate (CID 76556644) is tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2nc3ccccc3n2C=Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate?
The InChIKey is SZBYFFNNWQXCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-26(2,3)32-25(31)28-16-14-20(15-17-28)23(30)24-27-21-11-7-8-12-22(21)29(24)18-13-19-9-5-4-6-10-19/h4-13,18,20H,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-phenylethenyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 76556644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).