2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

C18H22N6O — CID 126814447

IUPAC2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
SMILESCC(C)n1ncnc1CNC(=O)c1cc(N(C)C)nc2ccccc12
InChIInChI=1S/C18H22N6O/c1-12(2)24-17(20-11-21-24)10-19-18(25)14-9-16(23(3)4)22-15-8-6-5-7-13(14)15/h5-9,11-12H,10H2,1-4H3,(H,19,25)
InChIKeyBVJBDNAUAVPOPY-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.40
Rot. Bonds5

About 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide (PubChem CID 126814447) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
PubChem CID126814447
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
SMILESCC(C)n1ncnc1CNC(=O)c1cc(N(C)C)nc2ccccc12
InChIInChI=1S/C18H22N6O/c1-12(2)24-17(20-11-21-24)10-19-18(25)14-9-16(23(3)4)22-15-8-6-5-7-13(14)15/h5-9,11-12H,10H2,1-4H3,(H,19,25)
InChIKeyBVJBDNAUAVPOPY-UHFFFAOYSA-N
XLogP2.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)-N-ethylquinoline-4-carboxamide
CID 53016631
2-(dimethylamino)-N-(2-hydroxy-1-thiophen-3-ylethyl)quinoline-4-carboxamide
CID 119034175
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 55621271
4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide
CID 167824820
N-[(3-chlorophenyl)methyl]-2-[cyclohexyl(methyl)amino]quinoline-4-carboxamide
CID 46091008
2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 146107348
2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate
CID 86797924
N,2-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
CID 71985757
N-[2-(dimethylamino)propyl]-2-hydrazinylquinoline-4-carboxamide
CID 62247663
N-[2-(methylamino)propyl]-2-propan-2-ylquinoline-4-carboxamide
CID 120829996
N-[(4-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 7959679
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-quinoxalin-2-ylethanone
CID 107356752

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide (CID 126814447) is 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide is CC(C)n1ncnc1CNC(=O)c1cc(N(C)C)nc2ccccc12.
What is the InChIKey of 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide?
The InChIKey is BVJBDNAUAVPOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12(2)24-17(20-11-21-24)10-19-18(25)14-9-16(23(3)4)22-15-8-6-5-7-13(14)15/h5-9,11-12H,10H2,1-4H3,(H,19,25).
What are the key properties of 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide?
2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 126814447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).