methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate

C19H16N4O2 — CID 133317533

IUPACmethyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2c(C#N)cnc3ccccc23)cc1
InChIInChI=1S/C19H16N4O2/c1-25-19(24)23-15-8-6-13(7-9-15)11-22-18-14(10-20)12-21-17-5-3-2-4-16(17)18/h2-9,12H,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyZRQWHICGIJXGII-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.90
Rot. Bonds4

About methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate

methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate (PubChem CID 133317533) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate
PubChem CID133317533
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Namemethyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2c(C#N)cnc3ccccc23)cc1
InChIInChI=1S/C19H16N4O2/c1-25-19(24)23-15-8-6-13(7-9-15)11-22-18-14(10-20)12-21-17-5-3-2-4-16(17)18/h2-9,12H,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyZRQWHICGIJXGII-UHFFFAOYSA-N
XLogP3.90
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate (CID 133317533) is methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNc2c(C#N)cnc3ccccc23)cc1.
What is the InChIKey of methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate?
The InChIKey is ZRQWHICGIJXGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-19(24)23-15-8-6-13(7-9-15)11-22-18-14(10-20)12-21-17-5-3-2-4-16(17)18/h2-9,12H,11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate has a molecular weight of 332.36 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 133317533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).