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

C25H32N4O3 — CID 60512394

IUPACtert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(-n2c(CN3CCC(NC(=O)OC(C)(C)C)CC3)nc3ccccc32)cc1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)32-24(30)26-18-13-15-28(16-14-18)17-23-27-21-7-5-6-8-22(21)29(23)19-9-11-20(31-4)12-10-19/h5-12,18H,13-17H2,1-4H3,(H,26,30)
InChIKeyBPNTZRQAKVNXDI-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.52
Rot. Bonds5

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

tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 60512394) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate
PubChem CID60512394
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Nametert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(-n2c(CN3CCC(NC(=O)OC(C)(C)C)CC3)nc3ccccc32)cc1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)32-24(30)26-18-13-15-28(16-14-18)17-23-27-21-7-5-6-8-22(21)29(23)19-9-11-20(31-4)12-10-19/h5-12,18H,13-17H2,1-4H3,(H,26,30)
InChIKeyBPNTZRQAKVNXDI-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119908334
N-[(4-fluorophenyl)methyl]-1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 55837397
tert-butyl N-[1-[(4-methylquinazolin-2-yl)methyl]piperidin-4-yl]carbamate
CID 60512788
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[1-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]carbamate
CID 60512700
tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97168181
tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 55842814
1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 124805858
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124818740
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
CID 154652494
tert-butyl N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbamate
CID 71632159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate (CID 60512394) is tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate is COc1ccc(-n2c(CN3CCC(NC(=O)OC(C)(C)C)CC3)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is BPNTZRQAKVNXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-25(2,3)32-24(30)26-18-13-15-28(16-14-18)17-23-27-21-7-5-6-8-22(21)29(23)19-9-11-20(31-4)12-10-19/h5-12,18H,13-17H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 436.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 60512394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).