tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate

C21H27N5O3 — CID 159153039

IUPACtert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate
SMILES[C-]#[N+]c1ccc2nc(NC(=O)CC(C)NC(=O)OC(C)(C)C)n(C3CCC3)c2c1
InChIInChI=1S/C21H27N5O3/c1-13(23-20(28)29-21(2,3)4)11-18(27)25-19-24-16-10-9-14(22-5)12-17(16)26(19)15-7-6-8-15/h9-10,12-13,15H,6-8,11H2,1-4H3,(H,23,28)(H,24,25,27)
InChIKeyUEMXWBBUASHJPR-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.55
Rot. Bonds5

About tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate (PubChem CID 159153039) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate
PubChem CID159153039
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate
SMILES[C-]#[N+]c1ccc2nc(NC(=O)CC(C)NC(=O)OC(C)(C)C)n(C3CCC3)c2c1
InChIInChI=1S/C21H27N5O3/c1-13(23-20(28)29-21(2,3)4)11-18(27)25-19-24-16-10-9-14(22-5)12-17(16)26(19)15-7-6-8-15/h9-10,12-13,15H,6-8,11H2,1-4H3,(H,23,28)(H,24,25,27)
InChIKeyUEMXWBBUASHJPR-UHFFFAOYSA-N
XLogP4.55
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclobutyl-6-methylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118941483
N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118938285
(3R)-N-(5-chloro-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-3-[(2-methylpropan-2-yl)oxy]butanamide
CID 90447968
N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide
CID 161281621
N-(1-cyclobutyl-6-methylbenzimidazol-2-yl)-3,3-dicyclopropyl-3-hydroxypropanamide
CID 118941503
N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 153432469
N-[1-cyclobutyl-6-(3-fluorooxetan-3-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487147
N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide
CID 118938286
(2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide
CID 139303961
(2S)-N-(6-butan-2-yl-1-cyclobutylbenzimidazol-2-yl)-2,3-dimethylbutanamide
CID 146420832
(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3,3-trifluoro-2-methylpropanamide
CID 134560811
N-(5-chloro-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 86290780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate (CID 159153039) is tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate is [C-]#[N+]c1ccc2nc(NC(=O)CC(C)NC(=O)OC(C)(C)C)n(C3CCC3)c2c1.
What is the InChIKey of tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate?
The InChIKey is UEMXWBBUASHJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13(23-20(28)29-21(2,3)4)11-18(27)25-19-24-16-10-9-14(22-5)12-17(16)26(19)15-7-6-8-15/h9-10,12-13,15H,6-8,11H2,1-4H3,(H,23,28)(H,24,25,27).
What are the key properties of tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159153039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).