N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide

C19H16ClN3O — CID 162526824

IUPACN-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Cl)cc(-c2ccc3nccc(NC)c3c2)c1
InChIInChI=1S/C19H16ClN3O/c1-3-19(24)23-15-9-13(8-14(20)11-15)12-4-5-18-16(10-12)17(21-2)6-7-22-18/h3-11H,1H2,2H3,(H,21,22)(H,23,24)
InChIKeyHXRWFZCFDVRCIJ-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.72
Rot. Bonds4

About N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide

N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide (PubChem CID 162526824) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide
PubChem CID162526824
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC NameN-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Cl)cc(-c2ccc3nccc(NC)c3c2)c1
InChIInChI=1S/C19H16ClN3O/c1-3-19(24)23-15-9-13(8-14(20)11-15)12-4-5-18-16(10-12)17(21-2)6-7-22-18/h3-11H,1H2,2H3,(H,21,22)(H,23,24)
InChIKeyHXRWFZCFDVRCIJ-UHFFFAOYSA-N
XLogP4.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide (CID 162526824) is N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Cl)cc(-c2ccc3nccc(NC)c3c2)c1.
What is the InChIKey of N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide?
The InChIKey is HXRWFZCFDVRCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O/c1-3-19(24)23-15-9-13(8-14(20)11-15)12-4-5-18-16(10-12)17(21-2)6-7-22-18/h3-11H,1H2,2H3,(H,21,22)(H,23,24).
What are the key properties of N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide?
N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide has a molecular weight of 337.81 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162526824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).