tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate

C20H29N3O2 — CID 130405234

IUPACtert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate
SMILESC=Cc1ccc2nc(N(CCCC(C)C)C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C20H29N3O2/c1-7-15-10-11-16-17(13-15)22-18(21-16)23(12-8-9-14(2)3)19(24)25-20(4,5)6/h7,10-11,13-14H,1,8-9,12H2,2-6H3,(H,21,22)
InChIKeyOUXOFZGSAPMMOT-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.38
Rot. Bonds6

About tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate

tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate (PubChem CID 130405234) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate
PubChem CID130405234
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Nametert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate
SMILESC=Cc1ccc2nc(N(CCCC(C)C)C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C20H29N3O2/c1-7-15-10-11-16-17(13-15)22-18(21-16)23(12-8-9-14(2)3)19(24)25-20(4,5)6/h7,10-11,13-14H,1,8-9,12H2,2-6H3,(H,21,22)
InChIKeyOUXOFZGSAPMMOT-UHFFFAOYSA-N
XLogP5.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate?
The IUPAC name of tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate (CID 130405234) is tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate?
The canonical SMILES for tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate is C=Cc1ccc2nc(N(CCCC(C)C)C(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate?
The InChIKey is OUXOFZGSAPMMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-7-15-10-11-16-17(13-15)22-18(21-16)23(12-8-9-14(2)3)19(24)25-20(4,5)6/h7,10-11,13-14H,1,8-9,12H2,2-6H3,(H,21,22).
What are the key properties of tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate?
tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate has a molecular weight of 343.47 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate is sourced from PubChem (CID 130405234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).