(1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate

C21H27N3O2 — CID 11624542

IUPAC(1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCCN(CC)C(=O)c1ccc[n+](/N=C(\[O-])c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H27N3O2/c1-6-23(7-2)20(26)17-9-8-14-24(15-17)22-19(25)16-10-12-18(13-11-16)21(3,4)5/h8-15H,6-7H2,1-5H3
InChIKeyGUBLBXMHSNQZEH-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.32
Rot. Bonds5

About (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate

(1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate (PubChem CID 11624542) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate
PubChem CID11624542
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCCN(CC)C(=O)c1ccc[n+](/N=C(\[O-])c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H27N3O2/c1-6-23(7-2)20(26)17-9-8-14-24(15-17)22-19(25)16-10-12-18(13-11-16)21(3,4)5/h8-15H,6-7H2,1-5H3
InChIKeyGUBLBXMHSNQZEH-UHFFFAOYSA-N
XLogP2.32
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate
CID 11501938
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide
CID 10009158
(1Z)-4-tert-butyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate
CID 42643514
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229
4-tert-butyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylbenzamide
CID 25313738
3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 123140346
benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide
CID 11493696
2-[(4-tert-butylbenzoyl)-propylamino]acetic acid
CID 61011522
CID 174412487
CID 174412487
N-(2,2-dimethylpropyl)-N-ethylbenzamide;ethane
CID 142910544

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The IUPAC name of (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate (CID 11624542) is (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate.
What is the SMILES notation for (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The canonical SMILES for (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate is CCN(CC)C(=O)c1ccc[n+](/N=C(\[O-])c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The InChIKey is GUBLBXMHSNQZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-6-23(7-2)20(26)17-9-8-14-24(15-17)22-19(25)16-10-12-18(13-11-16)21(3,4)5/h8-15H,6-7H2,1-5H3.
What are the key properties of (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate?
(1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate has a molecular weight of 353.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate is sourced from PubChem (CID 11624542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).