tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate

C31H51N3O2 — CID 70576118

IUPACtert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate
SMILESCCCCCCCCCCCCCCCCN(C(=O)OC(C)(C)C)c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C31H51N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34(30(35)36-31(2,3)4)28-21-19-27(20-22-28)26-29-32-23-24-33-29/h19-24H,5-18,25-26H2,1-4H3,(H,32,33)
InChIKeySFHWLCHDUGSPQX-UHFFFAOYSA-N
MW497.77 g/mol
LogP9.22
Rot. Bonds18

About tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate

tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate (PubChem CID 70576118) has the molecular formula C31H51N3O2 and a molecular weight of 497.77 g/mol. Its IUPAC name is tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate
PubChem CID70576118
Molecular FormulaC31H51N3O2
Molecular Weight497.77 g/mol
Exact Mass497.40
IUPAC Nametert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate
SMILESCCCCCCCCCCCCCCCCN(C(=O)OC(C)(C)C)c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C31H51N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34(30(35)36-31(2,3)4)28-21-19-27(20-22-28)26-29-32-23-24-33-29/h19-24H,5-18,25-26H2,1-4H3,(H,32,33)
InChIKeySFHWLCHDUGSPQX-UHFFFAOYSA-N
XLogP9.22
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 135064745
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tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
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tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
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[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid
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tert-butyl N-butyl-N-(3-hydroxyphenyl)carbamate
CID 125116625
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
4-(1H-imidazol-2-ylmethyl)benzenethiol
CID 174396584
2-hexadecyl-1H-imidazole;urea
CID 174763574
tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate
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CID 19019620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate (CID 70576118) is tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate is CCCCCCCCCCCCCCCCN(C(=O)OC(C)(C)C)c1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate?
The InChIKey is SFHWLCHDUGSPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34(30(35)36-31(2,3)4)28-21-19-27(20-22-28)26-29-32-23-24-33-29/h19-24H,5-18,25-26H2,1-4H3,(H,32,33).
What are the key properties of tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate?
tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate has a molecular weight of 497.77 g/mol, XLogP of 9.22, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate is sourced from PubChem (CID 70576118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).