N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide

C16H17ClN2O4 — CID 60533347

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2cc[n+]([O-])cc2)cc1OC
InChIInChI=1S/C16H17ClN2O4/c1-3-23-15-13(17)8-11(9-14(15)22-2)10-18-16(20)12-4-6-19(21)7-5-12/h4-9H,3,10H2,1-2H3,(H,18,20)
InChIKeyVVAOGQULVPSLHN-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.31
Rot. Bonds6

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 60533347) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID60533347
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2cc[n+]([O-])cc2)cc1OC
InChIInChI=1S/C16H17ClN2O4/c1-3-23-15-13(17)8-11(9-14(15)22-2)10-18-16(20)12-4-6-19(21)7-5-12/h4-9H,3,10H2,1-2H3,(H,18,20)
InChIKeyVVAOGQULVPSLHN-UHFFFAOYSA-N
XLogP2.31
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide
CID 47063327
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 55949411
3-chloro-N-[(3,5-difluorophenyl)methyl]-4-ethoxy-5-methoxybenzamide
CID 37392157
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide
CID 47063310
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
5-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-iodobenzamide
CID 55892518
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261598
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
5-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylbenzamide;hydrochloride
CID 120623370
3-chloro-4-ethoxy-N-ethyl-5-methoxybenzamide
CID 4019804

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 60533347) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide is CCOc1c(Cl)cc(CNC(=O)c2cc[n+]([O-])cc2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is VVAOGQULVPSLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-3-23-15-13(17)8-11(9-14(15)22-2)10-18-16(20)12-4-6-19(21)7-5-12/h4-9H,3,10H2,1-2H3,(H,18,20).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 336.78 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 60533347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).