tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate

C27H34ClN3O3 — CID 10624700

IUPACtert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3ccccc32)CC1
InChIInChI=1S/C27H34ClN3O3/c1-27(2,3)34-26(32)30-17-14-20(15-18-30)7-6-16-31-24-9-5-4-8-23(24)29-25(31)19-33-22-12-10-21(28)11-13-22/h4-5,8-13,20H,6-7,14-19H2,1-3H3
InChIKeyXZQKPQZEHSNDCA-UHFFFAOYSA-N
MW484.04 g/mol
LogP6.70
Rot. Bonds7

About tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 10624700) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
PubChem CID10624700
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Nametert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3ccccc32)CC1
InChIInChI=1S/C27H34ClN3O3/c1-27(2,3)34-26(32)30-17-14-20(15-18-30)7-6-16-31-24-9-5-4-8-23(24)29-25(31)19-33-22-12-10-21(28)11-13-22/h4-5,8-13,20H,6-7,14-19H2,1-3H3
InChIKeyXZQKPQZEHSNDCA-UHFFFAOYSA-N
XLogP6.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188546
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188541
tert-butyl 4-[4-[2-[(4-chlorophenoxy)methyl]-4,5-dimethylbenzimidazol-1-yl]butyl]piperidine-1-carboxylate
CID 21188499
tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 70162310
tert-butyl 3-[3-[2-[(4-chlorophenoxy)methyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188665
2-[(4-chlorophenoxy)methyl]-1-(2-cyclohexylethyl)benzimidazole
CID 3631447
2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10601376
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188548
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate
CID 10700082
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188643
tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 71630322
tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188786

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (CID 10624700) is tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is XZQKPQZEHSNDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-27(2,3)34-26(32)30-17-14-20(15-18-30)7-6-16-31-24-9-5-4-8-23(24)29-25(31)19-33-22-12-10-21(28)11-13-22/h4-5,8-13,20H,6-7,14-19H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 484.04 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 10624700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).