4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide

C40H40N4O3 — CID 161377492

IUPAC4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3ccccc3[n+]([O-])c2)cc1.CC(C)(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIInChI=1S/C20H20N2O2.C20H20N2O/c1-20(2,3)16-10-8-14(9-11-16)19(23)21-17-12-15-6-4-5-7-18(15)22(24)13-17;1-20(2,3)16-10-8-14(9-11-16)19(23)22-17-12-15-6-4-5-7-18(15)21-13-17/h4-13H,1-3H3,(H,21,23);4-13H,1-3H3,(H,22,23)
InChIKeyVRGNQSBCVVWSRP-UHFFFAOYSA-N
MW624.79 g/mol
LogP8.81
Rot. Bonds4

About 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide

4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide (PubChem CID 161377492) has the molecular formula C40H40N4O3 and a molecular weight of 624.79 g/mol. Its IUPAC name is 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide
PubChem CID161377492
Molecular FormulaC40H40N4O3
Molecular Weight624.79 g/mol
Exact Mass624.31
IUPAC Name4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3ccccc3[n+]([O-])c2)cc1.CC(C)(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIInChI=1S/C20H20N2O2.C20H20N2O/c1-20(2,3)16-10-8-14(9-11-16)19(23)21-17-12-15-6-4-5-7-18(15)22(24)13-17;1-20(2,3)16-10-8-14(9-11-16)19(23)22-17-12-15-6-4-5-7-18(15)21-13-17/h4-13H,1-3H3,(H,21,23);4-13H,1-3H3,(H,22,23)
InChIKeyVRGNQSBCVVWSRP-UHFFFAOYSA-N
XLogP8.81
TPSA98.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-4-quinolin-3-ylbenzamide
CID 58639670
4-(2-methylbutan-2-yl)-N-quinolin-3-ylbenzamide
CID 66815675
4-methyl-N-quinolin-3-ylbenzamide
CID 974969
4-bromo-N-quinolin-3-ylbenzamide
CID 3301629
4-(methoxymethyl)-N-quinolin-3-ylbenzamide
CID 18153378
6-(methylamino)-N-quinolin-3-ylpyridine-3-carboxamide
CID 62808644
6-chloro-N-quinolin-3-ylpyridine-3-carboxamide
CID 29330391
3-[(4-tert-butylphenyl)sulfonylamino]-N-quinolin-3-ylpropanamide
CID 29330631
3-amino-4-fluoro-N-quinolin-3-ylbenzamide
CID 61111864
1,3-dimethyl-2,4-dioxo-N-quinolin-3-ylquinazoline-6-carboxamide
CID 5302815
5-amino-1-methyl-N-quinolin-3-ylpyrazole-4-carboxamide
CID 115330770
4-(benzenesulfonylmethyl)-N-quinolin-3-ylbenzamide
CID 91641553

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide?
The IUPAC name of 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide (CID 161377492) is 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide?
The canonical SMILES for 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cc3ccccc3[n+]([O-])c2)cc1.CC(C)(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1.
What is the InChIKey of 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide?
The InChIKey is VRGNQSBCVVWSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.C20H20N2O/c1-20(2,3)16-10-8-14(9-11-16)19(23)21-17-12-15-6-4-5-7-18(15)22(24)13-17;1-20(2,3)16-10-8-14(9-11-16)19(23)22-17-12-15-6-4-5-7-18(15)21-13-17/h4-13H,1-3H3,(H,21,23);4-13H,1-3H3,(H,22,23).
What are the key properties of 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide?
4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide has a molecular weight of 624.79 g/mol, XLogP of 8.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1-oxidoquinolin-1-ium-3-yl)benzamide;4-tert-butyl-N-quinolin-3-ylbenzamide is sourced from PubChem (CID 161377492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).