benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate

C22H25N3O2 — CID 118880542

IUPACbenzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate
SMILESC=Cc1ccc2nc([C@@H](CC(C)C)NC(=O)OCc3ccccc3)[nH]c2c1
InChIInChI=1S/C22H25N3O2/c1-4-16-10-11-18-19(13-16)24-21(23-18)20(12-15(2)3)25-22(26)27-14-17-8-6-5-7-9-17/h4-11,13,15,20H,1,12,14H2,2-3H3,(H,23,24)(H,25,26)/t20-/m1/s1
InChIKeyHEXLPLNDMBNONB-HXUWFJFHSA-N
MW363.46 g/mol
LogP5.22
Rot. Bonds7

About benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate

benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate (PubChem CID 118880542) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate
PubChem CID118880542
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namebenzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate
SMILESC=Cc1ccc2nc([C@@H](CC(C)C)NC(=O)OCc3ccccc3)[nH]c2c1
InChIInChI=1S/C22H25N3O2/c1-4-16-10-11-18-19(13-16)24-21(23-18)20(12-15(2)3)25-22(26)27-14-17-8-6-5-7-9-17/h4-11,13,15,20H,1,12,14H2,2-3H3,(H,23,24)(H,25,26)/t20-/m1/s1
InChIKeyHEXLPLNDMBNONB-HXUWFJFHSA-N
XLogP5.22
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate (CID 118880542) is benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate is C=Cc1ccc2nc([C@@H](CC(C)C)NC(=O)OCc3ccccc3)[nH]c2c1.
What is the InChIKey of benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate?
The InChIKey is HEXLPLNDMBNONB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-16-10-11-18-19(13-16)24-21(23-18)20(12-15(2)3)25-22(26)27-14-17-8-6-5-7-9-17/h4-11,13,15,20H,1,12,14H2,2-3H3,(H,23,24)(H,25,26)/t20-/m1/s1.
What are the key properties of benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate?
benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-(6-ethenyl-1H-benzimidazol-2-yl)-3-methylbutyl]carbamate is sourced from PubChem (CID 118880542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).