tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate

C26H35N3O3 — CID 165073976

IUPACtert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2ccc(CC(=O)CC34CC5CC(CC(C5)C3)C4)cc2[nH]1
InChIInChI=1S/C26H35N3O3/c1-25(2,3)32-24(31)27-15-23-28-21-5-4-16(10-22(21)29-23)9-20(30)14-26-11-17-6-18(12-26)8-19(7-17)13-26/h4-5,10,17-19H,6-9,11-15H2,1-3H3,(H,27,31)(H,28,29)
InChIKeyTZPNBZYQWMDTJW-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate

tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate (PubChem CID 165073976) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate
PubChem CID165073976
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Nametert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2ccc(CC(=O)CC34CC5CC(CC(C5)C3)C4)cc2[nH]1
InChIInChI=1S/C26H35N3O3/c1-25(2,3)32-24(31)27-15-23-28-21-5-4-16(10-22(21)29-23)9-20(30)14-26-11-17-6-18(12-26)8-19(7-17)13-26/h4-5,10,17-19H,6-9,11-15H2,1-3H3,(H,27,31)(H,28,29)
InChIKeyTZPNBZYQWMDTJW-UHFFFAOYSA-N
XLogP5.31
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-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-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate
CID 155390029
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
tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine
CID 158597240
1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one
CID 164959127
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078
N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide
CID 163397695
tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
CID 118996720
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate (CID 165073976) is tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc2ccc(CC(=O)CC34CC5CC(CC(C5)C3)C4)cc2[nH]1.
What is the InChIKey of tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate?
The InChIKey is TZPNBZYQWMDTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-25(2,3)32-24(31)27-15-23-28-21-5-4-16(10-22(21)29-23)9-20(30)14-26-11-17-6-18(12-26)8-19(7-17)13-26/h4-5,10,17-19H,6-9,11-15H2,1-3H3,(H,27,31)(H,28,29).
What are the key properties of tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate?
tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate has a molecular weight of 437.58 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 165073976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).