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

C31H42ClN3O3 — CID 21188546

IUPACtert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(C(C)(C)C)cccc32)CC1
InChIInChI=1S/C31H42ClN3O3/c1-30(2,3)25-10-7-11-26-28(25)33-27(21-37-24-14-12-23(32)13-15-24)35(26)18-8-9-22-16-19-34(20-17-22)29(36)38-31(4,5)6/h7,10-15,22H,8-9,16-21H2,1-6H3
InChIKeyBHAUCKDRANUUMB-UHFFFAOYSA-N
MW540.15 g/mol
LogP7.99
Rot. Bonds7

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

tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 21188546) has the molecular formula C31H42ClN3O3 and a molecular weight of 540.15 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
PubChem CID21188546
Molecular FormulaC31H42ClN3O3
Molecular Weight540.15 g/mol
Exact Mass539.29
IUPAC Nametert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(C(C)(C)C)cccc32)CC1
InChIInChI=1S/C31H42ClN3O3/c1-30(2,3)25-10-7-11-26-28(25)33-27(21-37-24-14-12-23(32)13-15-24)35(26)18-8-9-22-16-19-34(20-17-22)29(36)38-31(4,5)6/h7,10-15,22H,8-9,16-21H2,1-6H3
InChIKeyBHAUCKDRANUUMB-UHFFFAOYSA-N
XLogP7.99
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.15
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700
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
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
2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188643
4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid
CID 18327319
4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
CID 21188810
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10625561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (CID 21188546) is tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(C(C)(C)C)cccc32)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is BHAUCKDRANUUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN3O3/c1-30(2,3)25-10-7-11-26-28(25)33-27(21-37-24-14-12-23(32)13-15-24)35(26)18-8-9-22-16-19-34(20-17-22)29(36)38-31(4,5)6/h7,10-15,22H,8-9,16-21H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 540.15 g/mol, XLogP of 7.99, 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-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 21188546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).