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

C28H38N4O3 — CID 21188643

IUPACtert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCc1cccc2c1nc(COc1ccc(N)cc1)n2CCCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H38N4O3/c1-20-8-5-11-24-26(20)30-25(19-34-23-14-12-22(29)13-15-23)32(24)17-7-10-21-9-6-16-31(18-21)27(33)35-28(2,3)4/h5,8,11-15,21H,6-7,9-10,16-19,29H2,1-4H3
InChIKeyFYJNDYIKKPFQEI-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.93
Rot. Bonds7

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

tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 21188643) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
PubChem CID21188643
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Nametert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCc1cccc2c1nc(COc1ccc(N)cc1)n2CCCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H38N4O3/c1-20-8-5-11-24-26(20)30-25(19-34-23-14-12-22(29)13-15-23)32(24)17-7-10-21-9-6-16-31(18-21)27(33)35-28(2,3)4/h5,8,11-15,21H,6-7,9-10,16-19,29H2,1-4H3
InChIKeyFYJNDYIKKPFQEI-UHFFFAOYSA-N
XLogP5.93
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate
CID 10700082
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188548
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 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10625561
tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188786
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
CID 21188630
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
CID 21188727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate (CID 21188643) is tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate is Cc1cccc2c1nc(COc1ccc(N)cc1)n2CCCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is FYJNDYIKKPFQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-20-8-5-11-24-26(20)30-25(19-34-23-14-12-22(29)13-15-23)32(24)17-7-10-21-9-6-16-31(18-21)27(33)35-28(2,3)4/h5,8,11-15,21H,6-7,9-10,16-19,29H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 21188643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).