tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate

C22H31N3O3 — CID 118864425

IUPACtert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate
SMILESC=Cc1cc2[nH]c(C(CC3CCCC3)NC(=O)OC(C)(C)C)nc2cc1OC
InChIInChI=1S/C22H31N3O3/c1-6-15-12-16-17(13-19(15)27-5)24-20(23-16)18(11-14-9-7-8-10-14)25-21(26)28-22(2,3)4/h6,12-14,18H,1,7-11H2,2-5H3,(H,23,24)(H,25,26)
InChIKeyJAZNUNUUZSFMDV-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate

tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate (PubChem CID 118864425) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate
PubChem CID118864425
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate
SMILESC=Cc1cc2[nH]c(C(CC3CCCC3)NC(=O)OC(C)(C)C)nc2cc1OC
InChIInChI=1S/C22H31N3O3/c1-6-15-12-16-17(13-19(15)27-5)24-20(23-16)18(11-14-9-7-8-10-14)25-21(26)28-22(2,3)4/h6,12-14,18H,1,7-11H2,2-5H3,(H,23,24)(H,25,26)
InChIKeyJAZNUNUUZSFMDV-UHFFFAOYSA-N
XLogP5.36
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate (CID 118864425) is tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate is C=Cc1cc2[nH]c(C(CC3CCCC3)NC(=O)OC(C)(C)C)nc2cc1OC.
What is the InChIKey of tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate?
The InChIKey is JAZNUNUUZSFMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-6-15-12-16-17(13-19(15)27-5)24-20(23-16)18(11-14-9-7-8-10-14)25-21(26)28-22(2,3)4/h6,12-14,18H,1,7-11H2,2-5H3,(H,23,24)(H,25,26).
What are the key properties of tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate?
tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate has a molecular weight of 385.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopentyl-1-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 118864425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).