tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate

C26H33N3O3 — CID 71035457

IUPACtert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCc1cc(COCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)c2nc[nH]c2c1
InChIInChI=1S/C26H33N3O3/c1-19-14-20(23-22(15-19)27-18-28-23)16-31-17-26(21-8-6-5-7-9-21)10-12-29(13-11-26)24(30)32-25(2,3)4/h5-9,14-15,18H,10-13,16-17H2,1-4H3,(H,27,28)
InChIKeyZVCGMAIRXDGVJD-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 71035457) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID71035457
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nametert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCc1cc(COCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)c2nc[nH]c2c1
InChIInChI=1S/C26H33N3O3/c1-19-14-20(23-22(15-19)27-18-28-23)16-31-17-26(21-8-6-5-7-9-21)10-12-29(13-11-26)24(30)32-25(2,3)4/h5-9,14-15,18H,10-13,16-17H2,1-4H3,(H,27,28)
InChIKeyZVCGMAIRXDGVJD-UHFFFAOYSA-N
XLogP5.36
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
CID 68875255
tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
CID 168707955
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
CID 146419907
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate (CID 71035457) is tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate is Cc1cc(COCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)c2nc[nH]c2c1.
What is the InChIKey of tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is ZVCGMAIRXDGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19-14-20(23-22(15-19)27-18-28-23)16-31-17-26(21-8-6-5-7-9-21)10-12-29(13-11-26)24(30)32-25(2,3)4/h5-9,14-15,18H,10-13,16-17H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 71035457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).