benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate

C18H18N2O2 — CID 170462011

IUPACbenzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
SMILESCc1cc(C#CCCNC(=O)OCc2ccccc2)ccn1
InChIInChI=1S/C18H18N2O2/c1-15-13-16(10-12-19-15)7-5-6-11-20-18(21)22-14-17-8-3-2-4-9-17/h2-4,8-10,12-13H,6,11,14H2,1H3,(H,20,21)
InChIKeyAMOXCYOCGCAKSB-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.06
Rot. Bonds4

About benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate

benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170462011) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
PubChem CID170462011
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namebenzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
SMILESCc1cc(C#CCCNC(=O)OCc2ccccc2)ccn1
InChIInChI=1S/C18H18N2O2/c1-15-13-16(10-12-19-15)7-5-6-11-20-18(21)22-14-17-8-3-2-4-9-17/h2-4,8-10,12-13H,6,11,14H2,1H3,(H,20,21)
InChIKeyAMOXCYOCGCAKSB-UHFFFAOYSA-N
XLogP3.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
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-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170461901
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate
CID 170463492
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate
CID 170462720
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate (CID 170462011) is benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate is Cc1cc(C#CCCNC(=O)OCc2ccccc2)ccn1.
What is the InChIKey of benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is AMOXCYOCGCAKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-15-13-16(10-12-19-15)7-5-6-11-20-18(21)22-14-17-8-3-2-4-9-17/h2-4,8-10,12-13H,6,11,14H2,1H3,(H,20,21).
What are the key properties of benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 294.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).