hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate

C19H27N3O2 — CID 166884780

IUPAChexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCCCCCCOC(=O)NCc1ncc(CCc2ccccc2)[nH]1
InChIInChI=1S/C19H27N3O2/c1-2-3-4-8-13-24-19(23)21-15-18-20-14-17(22-18)12-11-16-9-6-5-7-10-16/h5-7,9-10,14H,2-4,8,11-13,15H2,1H3,(H,20,22)(H,21,23)
InChIKeyHLVPVAMODWESKN-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.00
Rot. Bonds10

About hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate

hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 166884780) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Namehexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate
PubChem CID166884780
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Namehexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCCCCCCOC(=O)NCc1ncc(CCc2ccccc2)[nH]1
InChIInChI=1S/C19H27N3O2/c1-2-3-4-8-13-24-19(23)21-15-18-20-14-17(22-18)12-11-16-9-6-5-7-10-16/h5-7,9-10,14H,2-4,8,11-13,15H2,1H3,(H,20,22)(H,21,23)
InChIKeyHLVPVAMODWESKN-UHFFFAOYSA-N
XLogP4.00
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl N-(4-phenylbutyl)carbamate
CID 101211373
butyl N-(5-phenylpentyl)carbamate
CID 69404409
hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160
pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 2057392
hexyl N-[(E)-2-fluoro-5-phenylpent-2-enyl]carbamate
CID 162387549
heptyl 7-phenylheptyl carbonate
CID 67251382
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
butyl N-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 16725892
heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
octyl 2-amino-4-phenylbutanoate
CID 3071082

Frequently Asked Questions

What is the IUPAC name of hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate?
The IUPAC name of hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate (CID 166884780) is hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate?
The canonical SMILES for hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate is CCCCCCOC(=O)NCc1ncc(CCc2ccccc2)[nH]1.
What is the InChIKey of hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is HLVPVAMODWESKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-3-4-8-13-24-19(23)21-15-18-20-14-17(22-18)12-11-16-9-6-5-7-10-16/h5-7,9-10,14H,2-4,8,11-13,15H2,1H3,(H,20,22)(H,21,23).
What are the key properties of hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate?
hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 329.44 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[[5-(2-phenylethyl)-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 166884780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).