benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate

C19H16N2O3 — CID 170462643

IUPACbenzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate
SMILESO=C=Nc1cccc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H16N2O3/c22-15-21-18-11-6-10-16(13-18)7-4-5-12-20-19(23)24-14-17-8-2-1-3-9-17/h1-3,6,8-11,13H,5,12,14H2,(H,20,23)
InChIKeyIBQQMNOMLFETNE-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.32
Rot. Bonds5

About benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate

benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate (PubChem CID 170462643) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate
PubChem CID170462643
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Namebenzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate
SMILESO=C=Nc1cccc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H16N2O3/c22-15-21-18-11-6-10-16(13-18)7-4-5-12-20-19(23)24-14-17-8-2-1-3-9-17/h1-3,6,8-11,13H,5,12,14H2,(H,20,23)
InChIKeyIBQQMNOMLFETNE-UHFFFAOYSA-N
XLogP3.32
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
CID 170463292
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate (CID 170462643) is benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate is O=C=Nc1cccc(C#CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate?
The InChIKey is IBQQMNOMLFETNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-15-21-18-11-6-10-16(13-18)7-4-5-12-20-19(23)24-14-17-8-2-1-3-9-17/h1-3,6,8-11,13H,5,12,14H2,(H,20,23).
What are the key properties of benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate has a molecular weight of 320.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).