tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate

C25H34N4O3 — CID 155390029

IUPACtert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2ccc(NC(=O)CC3C4CC5CC(C4)CC3C5)cc2[nH]1
InChIInChI=1S/C25H34N4O3/c1-25(2,3)32-24(31)26-13-22-28-20-5-4-18(11-21(20)29-22)27-23(30)12-19-16-7-14-6-15(9-16)10-17(19)8-14/h4-5,11,14-17,19H,6-10,12-13H2,1-3H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyDDMTZCVTZUNHJP-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate

tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate (PubChem CID 155390029) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate
PubChem CID155390029
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Nametert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2ccc(NC(=O)CC3C4CC5CC(C4)CC3C5)cc2[nH]1
InChIInChI=1S/C25H34N4O3/c1-25(2,3)32-24(31)26-13-22-28-20-5-4-18(11-21(20)29-22)27-23(30)12-19-16-7-14-6-15(9-16)10-17(19)8-14/h4-5,11,14-17,19H,6-10,12-13H2,1-3H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyDDMTZCVTZUNHJP-UHFFFAOYSA-N
XLogP4.99
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219
tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 165073976
2-(2-adamantyl)-N-[2-(oxolan-3-yloxy)-3H-benzimidazol-5-yl]acetamide
CID 155390027
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 88874328
N-(2-chloro-3H-benzimidazol-5-yl)-2-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)acetamide
CID 155399265
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine
CID 158597240
2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide
CID 155738298
tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 167508432
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
CID 147345487
tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate
CID 146022175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate (CID 155390029) is tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc2ccc(NC(=O)CC3C4CC5CC(C4)CC3C5)cc2[nH]1.
What is the InChIKey of tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate?
The InChIKey is DDMTZCVTZUNHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-25(2,3)32-24(31)26-13-22-28-20-5-4-18(11-21(20)29-22)27-23(30)12-19-16-7-14-6-15(9-16)10-17(19)8-14/h4-5,11,14-17,19H,6-10,12-13H2,1-3H3,(H,26,31)(H,27,30)(H,28,29).
What are the key properties of tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate?
tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 155390029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).