N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride

C21H26ClN3O3 — CID 119439243

IUPACN-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride
SMILESCCNCc1ccccc1NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-4-22-12-13-7-5-6-8-16(13)23-19(26)15-9-14-17(24-20(15)27)10-21(2,3)11-18(14)25;/h5-9,22H,4,10-12H2,1-3H3,(H,23,26)(H,24,27);1H
InChIKeySLYGEVACBYSPNH-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.31
Rot. Bonds5

About N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride

N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride (PubChem CID 119439243) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride
PubChem CID119439243
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride
SMILESCCNCc1ccccc1NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-4-22-12-13-7-5-6-8-16(13)23-19(26)15-9-14-17(24-20(15)27)10-21(2,3)11-18(14)25;/h5-9,22H,4,10-12H2,1-3H3,(H,23,26)(H,24,27);1H
InChIKeySLYGEVACBYSPNH-UHFFFAOYSA-N
XLogP3.31
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride (CID 119439243) is N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride is CCNCc1ccccc1NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O.Cl.
What is the InChIKey of N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride?
The InChIKey is SLYGEVACBYSPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c1-4-22-12-13-7-5-6-8-16(13)23-19(26)15-9-14-17(24-20(15)27)10-21(2,3)11-18(14)25;/h5-9,22H,4,10-12H2,1-3H3,(H,23,26)(H,24,27);1H.
What are the key properties of N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride?
N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylaminomethyl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 119439243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).