[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate

C18H21N3O2 — CID 46863226

IUPAC[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate
SMILESC#CCN(C)Cc1ccc(OC(=O)N(C)CC)c2ncccc12
InChIInChI=1S/C18H21N3O2/c1-5-12-20(3)13-14-9-10-16(23-18(22)21(4)6-2)17-15(14)8-7-11-19-17/h1,7-11H,6,12-13H2,2-4H3
InChIKeyPUJNUVGKNFPWML-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.75
Rot. Bonds5

About [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate

[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate (PubChem CID 46863226) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate
PubChem CID46863226
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate
SMILESC#CCN(C)Cc1ccc(OC(=O)N(C)CC)c2ncccc12
InChIInChI=1S/C18H21N3O2/c1-5-12-20(3)13-14-9-10-16(23-18(22)21(4)6-2)17-15(14)8-7-11-19-17/h1,7-11H,6,12-13H2,2-4H3
InChIKeyPUJNUVGKNFPWML-UHFFFAOYSA-N
XLogP2.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(N-methyl-N-propargylaminomethyl)-8-hydroxyquinoline
CID 6918822
8-Acetoxyquinoline
CID 75777
8-Quinolyl N-(2-methoxyphenyl)carbamate
CID 3329723
8-Methoxyquinoline
CID 70310
Prochelators, 2
CID 46863225
5-chloroquinolin-8-yl N,N-diethylcarbamate
CID 712597
Ethyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate
CID 1090305
5-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol
CID 2303849
8-Quinolyl N-(3-methoxyphenyl)carbamate
CID 4116749
5-((Diethylamino)methyl)quinolin-8-ol
CID 5118730
5-(Quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate
CID 135121370
Quinolin-8-yl piperidine-1-carboxylate
CID 713309

Frequently Asked Questions

What is the IUPAC name of [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate?
The IUPAC name of [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate (CID 46863226) is [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate is C#CCN(C)Cc1ccc(OC(=O)N(C)CC)c2ncccc12.
What is the InChIKey of [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate?
The InChIKey is PUJNUVGKNFPWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-5-12-20(3)13-14-9-10-16(23-18(22)21(4)6-2)17-15(14)8-7-11-19-17/h1,7-11H,6,12-13H2,2-4H3.
What are the key properties of [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate?
[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate has a molecular weight of 311.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 46863226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).