tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate

C25H32N4O3 — CID 97168181

IUPACtert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
SMILESCOc1ccc(Cn2c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)nc3ccccc32)cc1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)32-24(30)26-19-8-7-15-28(17-19)23-27-21-9-5-6-10-22(21)29(23)16-18-11-13-20(31-4)14-12-18/h5-6,9-14,19H,7-8,15-17H2,1-4H3,(H,26,30)/t19-/m0/s1
InChIKeySPRVIEVRZNNHDT-IBGZPJMESA-N
MW436.56 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate (PubChem CID 97168181) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
PubChem CID97168181
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Nametert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
SMILESCOc1ccc(Cn2c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)nc3ccccc32)cc1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)32-24(30)26-19-8-7-15-28(17-19)23-27-21-9-5-6-10-22(21)29(23)16-18-11-13-20(31-4)14-12-18/h5-6,9-14,19H,7-8,15-17H2,1-4H3,(H,26,30)/t19-/m0/s1
InChIKeySPRVIEVRZNNHDT-IBGZPJMESA-N
XLogP4.59
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174156
tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174152
tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174166
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
CID 71648335
tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174396
tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97166947
tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174414
tert-butyl N-[[(3S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174413
tert-butyl N-[[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174399
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid
CID 143054316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate (CID 97168181) is tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate is COc1ccc(Cn2c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate?
The InChIKey is SPRVIEVRZNNHDT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N4O3/c1-25(2,3)32-24(30)26-19-8-7-15-28(17-19)23-27-21-9-5-6-10-22(21)29(23)16-18-11-13-20(31-4)14-12-18/h5-6,9-14,19H,7-8,15-17H2,1-4H3,(H,26,30)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate has a molecular weight of 436.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 97168181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).