tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate

C21H31N3O3 — CID 57066051

IUPACtert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate
SMILESC=C(C)n1c(=O)n(CCCCCCNC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C21H31N3O3/c1-16(2)24-18-13-9-8-12-17(18)23(20(24)26)15-11-7-6-10-14-22-19(25)27-21(3,4)5/h8-9,12-13H,1,6-7,10-11,14-15H2,2-5H3,(H,22,25)
InChIKeyXHIVVIMVGCQFLM-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate

tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate (PubChem CID 57066051) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate
PubChem CID57066051
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate
SMILESC=C(C)n1c(=O)n(CCCCCCNC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C21H31N3O3/c1-16(2)24-18-13-9-8-12-17(18)23(20(24)26)15-11-7-6-10-14-22-19(25)27-21(3,4)5/h8-9,12-13H,1,6-7,10-11,14-15H2,2-5H3,(H,22,25)
InChIKeyXHIVVIMVGCQFLM-UHFFFAOYSA-N
XLogP4.38
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one
CID 21149589
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid
CID 21273516
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
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benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
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tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
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tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
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tert-butyl N-[3-(2,7-dibromocarbazol-9-yl)propyl]carbamate
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tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
tert-butyl N-[6-[[2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]hexyl]carbamate
CID 118334826

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate (CID 57066051) is tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate is C=C(C)n1c(=O)n(CCCCCCNC(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate?
The InChIKey is XHIVVIMVGCQFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(2)24-18-13-9-8-12-17(18)23(20(24)26)15-11-7-6-10-14-22-19(25)27-21(3,4)5/h8-9,12-13H,1,6-7,10-11,14-15H2,2-5H3,(H,22,25).
What are the key properties of tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate?
tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate has a molecular weight of 373.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)hexyl]carbamate is sourced from PubChem (CID 57066051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).