benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate

C21H19N3O2 — CID 170463271

IUPACbenzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(-c2cnc[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C21H19N3O2/c25-21(26-15-18-7-2-1-3-8-18)23-13-5-4-6-17-9-11-19(12-10-17)20-14-22-16-24-20/h1-3,7-12,14,16H,5,13,15H2,(H,22,24)(H,23,25)
InChIKeyDTJCILQRWCBADI-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.74
Rot. Bonds5

About benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate

benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate (PubChem CID 170463271) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate
PubChem CID170463271
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namebenzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(-c2cnc[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C21H19N3O2/c25-21(26-15-18-7-2-1-3-8-18)23-13-5-4-6-17-9-11-19(12-10-17)20-14-22-16-24-20/h1-3,7-12,14,16H,5,13,15H2,(H,22,24)(H,23,25)
InChIKeyDTJCILQRWCBADI-UHFFFAOYSA-N
XLogP3.74
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate
CID 170463350
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
benzyl 4-(1H-imidazol-5-yl)benzoate
CID 143490963
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate (CID 170463271) is benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(-c2cnc[nH]2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate?
The InChIKey is DTJCILQRWCBADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-21(26-15-18-7-2-1-3-8-18)23-13-5-4-6-17-9-11-19(12-10-17)20-14-22-16-24-20/h1-3,7-12,14,16H,5,13,15H2,(H,22,24)(H,23,25).
What are the key properties of benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate?
benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate has a molecular weight of 345.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).