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

C18H19N3O2 — CID 170462198

IUPACbenzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
SMILESNNc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19N3O2/c19-21-17-11-9-15(10-12-17)6-4-5-13-20-18(22)23-14-16-7-2-1-3-8-16/h1-3,7-12,21H,5,13-14,19H2,(H,20,22)
InChIKeyOXUDXISWKJFDGC-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.64
Rot. Bonds5

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

benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate (PubChem CID 170462198) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
PubChem CID170462198
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Namebenzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
SMILESNNc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19N3O2/c19-21-17-11-9-15(10-12-17)6-4-5-13-20-18(22)23-14-16-7-2-1-3-8-16/h1-3,7-12,21H,5,13-14,19H2,(H,20,22)
InChIKeyOXUDXISWKJFDGC-UHFFFAOYSA-N
XLogP2.64
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-bromophenyl)but-3-ynyl]carbamate
CID 170463568
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 N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
CID 58664814
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate (CID 170462198) is benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate is NNc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate?
The InChIKey is OXUDXISWKJFDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c19-21-17-11-9-15(10-12-17)6-4-5-13-20-18(22)23-14-16-7-2-1-3-8-16/h1-3,7-12,21H,5,13-14,19H2,(H,20,22).
What are the key properties of benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate has a molecular weight of 309.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).