tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate

C21H33N5O3 — CID 166454492

IUPACtert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate
SMILESCC(CCCCNC(=O)OC(C)(C)C)n1c(N)nc2cccc(C(=O)N(C)C)c21
InChIInChI=1S/C21H33N5O3/c1-14(10-7-8-13-23-20(28)29-21(2,3)4)26-17-15(18(27)25(5)6)11-9-12-16(17)24-19(26)22/h9,11-12,14H,7-8,10,13H2,1-6H3,(H2,22,24)(H,23,28)
InChIKeyIOZJBWUPEJJLMJ-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate

tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate (PubChem CID 166454492) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate
PubChem CID166454492
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nametert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate
SMILESCC(CCCCNC(=O)OC(C)(C)C)n1c(N)nc2cccc(C(=O)N(C)C)c21
InChIInChI=1S/C21H33N5O3/c1-14(10-7-8-13-23-20(28)29-21(2,3)4)26-17-15(18(27)25(5)6)11-9-12-16(17)24-19(26)22/h9,11-12,14H,7-8,10,13H2,1-6H3,(H2,22,24)(H,23,28)
InChIKeyIOZJBWUPEJJLMJ-UHFFFAOYSA-N
XLogP3.58
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate
CID 166454293
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]-4-methylpentyl]carbamate
CID 166454230
methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 166454238
methyl 2-amino-6-bromo-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 175521000
tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate
CID 166454344
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate
CID 166454449
tert-butyl 3-[[7-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454510
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate (CID 166454492) is tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate is CC(CCCCNC(=O)OC(C)(C)C)n1c(N)nc2cccc(C(=O)N(C)C)c21.
What is the InChIKey of tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate?
The InChIKey is IOZJBWUPEJJLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-14(10-7-8-13-23-20(28)29-21(2,3)4)26-17-15(18(27)25(5)6)11-9-12-16(17)24-19(26)22/h9,11-12,14H,7-8,10,13H2,1-6H3,(H2,22,24)(H,23,28).
What are the key properties of tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate?
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate has a molecular weight of 403.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate is sourced from PubChem (CID 166454492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).