tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

C27H34ClN3O3 — CID 174224744

IUPACtert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)n(CCCCc3ccccc3Cl)c3ccccc32)CC1
InChIInChI=1S/C27H34ClN3O3/c1-27(2,3)34-26(33)29-18-15-21(16-19-29)31-24-14-7-6-13-23(24)30(25(31)32)17-9-8-11-20-10-4-5-12-22(20)28/h4-7,10,12-14,21H,8-9,11,15-19H2,1-3H3
InChIKeyZZCWVFWMJAZFLE-UHFFFAOYSA-N
MW484.04 g/mol
LogP6.05
Rot. Bonds6

About tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 174224744) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID174224744
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Nametert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)n(CCCCc3ccccc3Cl)c3ccccc32)CC1
InChIInChI=1S/C27H34ClN3O3/c1-27(2,3)34-26(33)29-18-15-21(16-19-29)31-24-14-7-6-13-23(24)30(25(31)32)17-9-8-11-20-10-4-5-12-22(20)28/h4-7,10,12-14,21H,8-9,11,15-19H2,1-3H3
InChIKeyZZCWVFWMJAZFLE-UHFFFAOYSA-N
XLogP6.05
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 71650694
amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 142929776
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl 4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
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CID 118578181
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
CID 174229465
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 87567835
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (CID 174224744) is tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)n(CCCCc3ccccc3Cl)c3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ZZCWVFWMJAZFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-27(2,3)34-26(33)29-18-15-21(16-19-29)31-24-14-7-6-13-23(24)30(25(31)32)17-9-8-11-20-10-4-5-12-22(20)28/h4-7,10,12-14,21H,8-9,11,15-19H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 484.04 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174224744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).