(1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate

C20H25N3O5 — CID 11501938

IUPAC(1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate
SMILESCCN(CC)C(=O)c1ccc[n+](/N=C(\[O-])c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H25N3O5/c1-6-22(7-2)20(25)14-9-8-10-23(13-14)21-19(24)15-11-16(26-3)18(28-5)17(12-15)27-4/h8-13H,6-7H2,1-5H3
InChIKeyHFQCQTBZTVOCQQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.05
Rot. Bonds8

About (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate

(1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate (PubChem CID 11501938) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate
PubChem CID11501938
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate
SMILESCCN(CC)C(=O)c1ccc[n+](/N=C(\[O-])c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H25N3O5/c1-6-22(7-2)20(25)14-9-8-10-23(13-14)21-19(24)15-11-16(26-3)18(28-5)17(12-15)27-4/h8-13H,6-7H2,1-5H3
InChIKeyHFQCQTBZTVOCQQ-UHFFFAOYSA-N
XLogP1.05
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-tert-butyl-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]benzenecarboximidate
CID 11624542
3-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-4,5-dimethoxybenzamide
CID 168518416
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 169367971
3-amino-N,N-diethyl-4-methoxybenzamide
CID 16770695
N-[2-(diethylcarbamoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108570778
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide
CID 169366665
N,N-diethyl-4-methoxy-3-methylbenzamide
CID 10353462
N-[5-(diethylcarbamoyl)-2,3-dimethoxyphenyl]pyridine-2-carboxamide
CID 26433865
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate?
The IUPAC name of (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate (CID 11501938) is (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate.
What is the SMILES notation for (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate?
The canonical SMILES for (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate is CCN(CC)C(=O)c1ccc[n+](/N=C(\[O-])c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate?
The InChIKey is HFQCQTBZTVOCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-6-22(7-2)20(25)14-9-8-10-23(13-14)21-19(24)15-11-16(26-3)18(28-5)17(12-15)27-4/h8-13H,6-7H2,1-5H3.
What are the key properties of (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate?
(1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate has a molecular weight of 387.44 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]-3,4,5-trimethoxybenzenecarboximidate is sourced from PubChem (CID 11501938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).