N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide

C22H20N6O2 — CID 86878152

IUPACN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide
SMILESCc1nc2ccccc2cc1C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1
InChIInChI=1S/C22H20N6O2/c1-15-18(11-17-9-5-6-10-19(17)25-15)21(30)26-22-24-14-28(27-22)13-20(29)23-12-16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3,(H,23,29)(H,26,27,30)
InChIKeyMYVZXOOMTPCWGQ-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.70
Rot. Bonds6

About N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide

N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide (PubChem CID 86878152) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide
PubChem CID86878152
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide
SMILESCc1nc2ccccc2cc1C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1
InChIInChI=1S/C22H20N6O2/c1-15-18(11-17-9-5-6-10-19(17)25-15)21(30)26-22-24-14-28(27-22)13-20(29)23-12-16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3,(H,23,29)(H,26,27,30)
InChIKeyMYVZXOOMTPCWGQ-UHFFFAOYSA-N
XLogP2.70
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3,4-dichlorophenyl)-2-methylpropanamide
CID 60622103
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60622129
trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide
CID 136585717
1-amino-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119311439
2-(1,3-dimethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511893
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-4-phenyloxane-4-carboxamide
CID 60622104
3-amino-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119762755
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide
CID 119762770
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511596
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511597
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-chloro-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide
CID 154807491
2-amino-N-benzylquinoline-3-carboxamide
CID 14177193

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide?
The IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide (CID 86878152) is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide.
What is the SMILES notation for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide?
The canonical SMILES for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide is Cc1nc2ccccc2cc1C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1.
What is the InChIKey of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide?
The InChIKey is MYVZXOOMTPCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-15-18(11-17-9-5-6-10-19(17)25-15)21(30)26-22-24-14-28(27-22)13-20(29)23-12-16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3,(H,23,29)(H,26,27,30).
What are the key properties of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide?
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylquinoline-3-carboxamide is sourced from PubChem (CID 86878152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).