[3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate

C16H22N2O2 — CID 10881476

IUPAC[3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
SMILESC#CC(C)NCCc1cccc(OC(=O)N(C)CC)c1
InChIInChI=1S/C16H22N2O2/c1-5-13(3)17-11-10-14-8-7-9-15(12-14)20-16(19)18(4)6-2/h1,7-9,12-13,17H,6,10-11H2,2-4H3
InChIKeySDKBXPYAKOHCMY-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.29
Rot. Bonds6

About [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate

[3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate (PubChem CID 10881476) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
PubChem CID10881476
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name[3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
SMILESC#CC(C)NCCc1cccc(OC(=O)N(C)CC)c1
InChIInChI=1S/C16H22N2O2/c1-5-13(3)17-11-10-14-8-7-9-15(12-14)20-16(19)18(4)6-2/h1,7-9,12-13,17H,6,10-11H2,2-4H3
InChIKeySDKBXPYAKOHCMY-UHFFFAOYSA-N
XLogP2.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate?
The IUPAC name of [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate (CID 10881476) is [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate is C#CC(C)NCCc1cccc(OC(=O)N(C)CC)c1.
What is the InChIKey of [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate?
The InChIKey is SDKBXPYAKOHCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-13(3)17-11-10-14-8-7-9-15(12-14)20-16(19)18(4)6-2/h1,7-9,12-13,17H,6,10-11H2,2-4H3.
What are the key properties of [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate?
[3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate has a molecular weight of 274.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(but-3-yn-2-ylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 10881476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).