N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide

C22H23N5O — CID 24794649

IUPACN-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2nc(C(C)(C)C)ccc2c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H23N5O/c1-13(14-5-9-18-19(12-14)26-27-25-18)23-21(28)16-6-8-17-15(11-16)7-10-20(24-17)22(2,3)4/h5-13H,1-4H3,(H,23,28)(H,25,26,27)/t13-/m1/s1
InChIKeyGJCINEDQFAAFKA-CYBMUJFWSA-N
MW373.46 g/mol
LogP4.29
Rot. Bonds3

About N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide

N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide (PubChem CID 24794649) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide
PubChem CID24794649
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2nc(C(C)(C)C)ccc2c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H23N5O/c1-13(14-5-9-18-19(12-14)26-27-25-18)23-21(28)16-6-8-17-15(11-16)7-10-20(24-17)22(2,3)4/h5-13H,1-4H3,(H,23,28)(H,25,26,27)/t13-/m1/s1
InChIKeyGJCINEDQFAAFKA-CYBMUJFWSA-N
XLogP4.29
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 25371184
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968315
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 47067601
N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide
CID 51562771
N-(1-hydroxy-3-methylbutan-2-yl)-2H-benzotriazole-5-carboxamide
CID 79252072
N-(4-propan-2-ylphenyl)-2H-benzotriazole-5-carboxamide
CID 27162728
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
N-[1-(1H-pyrazol-4-yl)ethyl]quinoline-6-carboxamide
CID 103856354
N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 57433305
2-ethyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]quinoline-6-carboxamide
CID 142764995
N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 24946763
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 59711004

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide (CID 24794649) is N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide is C[C@@H](NC(=O)c1ccc2nc(C(C)(C)C)ccc2c1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide?
The InChIKey is GJCINEDQFAAFKA-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23N5O/c1-13(14-5-9-18-19(12-14)26-27-25-18)23-21(28)16-6-8-17-15(11-16)7-10-20(24-17)22(2,3)4/h5-13H,1-4H3,(H,23,28)(H,25,26,27)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide?
N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide is sourced from PubChem (CID 24794649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).