4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide

C25H29N4O+ — CID 7434746

IUPAC4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide
SMILESCc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccc(C(C)(C)C)cc3)[nH+]c2c1
InChIInChI=1S/C25H28N4O/c1-16-12-17(2)21-14-19(15-26)23(29-22(21)13-16)27-10-11-28-24(30)18-6-8-20(9-7-18)25(3,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,27,29)(H,28,30)/p+1
InChIKeyGAFMEOMPVDBYKO-UHFFFAOYSA-O
MW401.53 g/mol
LogP4.28
Rot. Bonds5

About 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide

4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide (PubChem CID 7434746) has the molecular formula C25H29N4O+ and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide
PubChem CID7434746
Molecular FormulaC25H29N4O+
Molecular Weight401.53 g/mol
Exact Mass401.23
IUPAC Name4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide
SMILESCc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccc(C(C)(C)C)cc3)[nH+]c2c1
InChIInChI=1S/C25H28N4O/c1-16-12-17(2)21-14-19(15-26)23(29-22(21)13-16)27-10-11-28-24(30)18-6-8-20(9-7-18)25(3,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,27,29)(H,28,30)/p+1
InChIKeyGAFMEOMPVDBYKO-UHFFFAOYSA-O
XLogP4.28
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
CID 7434726
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3,5-dihydroxybenzamide
CID 108542011
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide
CID 133282125
N-[2-[(3,6-dimethylquinolin-1-ium-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 7402621
N-[2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 23573608
N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide
CID 7434760
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314519
2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide
CID 44754479
4-tert-butyl-N-[2-[[4-(dimethylamino)benzoyl]amino]ethyl]benzamide
CID 108542009

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide (CID 7434746) is 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide is Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccc(C(C)(C)C)cc3)[nH+]c2c1.
What is the InChIKey of 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide?
The InChIKey is GAFMEOMPVDBYKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N4O/c1-16-12-17(2)21-14-19(15-26)23(29-22(21)13-16)27-10-11-28-24(30)18-6-8-20(9-7-18)25(3,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,27,29)(H,28,30)/p+1.
What are the key properties of 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide?
4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide has a molecular weight of 401.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 7434746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).