[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride

C21H18ClN3O5 — CID 70624116

IUPAC[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride
SMILESCC(=O)NCc1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1.Cl
InChIInChI=1S/C21H17N3O5.ClH/c1-14(25)24-11-15-6-7-18(28-20(26)16-4-2-8-22-12-16)19(10-15)29-21(27)17-5-3-9-23-13-17;/h2-10,12-13H,11H2,1H3,(H,24,25);1H
InChIKeyYIJKBGCSWJSVIV-UHFFFAOYSA-N
MW427.84 g/mol
LogP2.97
Rot. Bonds6

About [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride

[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride (PubChem CID 70624116) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride
PubChem CID70624116
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride
SMILESCC(=O)NCc1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1.Cl
InChIInChI=1S/C21H17N3O5.ClH/c1-14(25)24-11-15-6-7-18(28-20(26)16-4-2-8-22-12-16)19(10-15)29-21(27)17-5-3-9-23-13-17;/h2-10,12-13H,11H2,1H3,(H,24,25);1H
InChIKeyYIJKBGCSWJSVIV-UHFFFAOYSA-N
XLogP2.97
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
CID 19794551
N-[(3,4-diethoxyphenyl)methyl]pyridine-3-carboxamide
CID 100629145
N-[[4-[(pyridine-3-carbonylamino)carbamoyl]phenyl]methyl]acetamide
CID 32688575
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
[4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
CID 70624187
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
(111C)methyl pyridine-3-carboxylate
CID 11309537
2-oxopropyl pyridine-3-carboxylate
CID 69192363
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
[4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate
CID 139061548

Frequently Asked Questions

What is the IUPAC name of [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride?
The IUPAC name of [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride (CID 70624116) is [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride is CC(=O)NCc1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1.Cl.
What is the InChIKey of [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride?
The InChIKey is YIJKBGCSWJSVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5.ClH/c1-14(25)24-11-15-6-7-18(28-20(26)16-4-2-8-22-12-16)19(10-15)29-21(27)17-5-3-9-23-13-17;/h2-10,12-13H,11H2,1H3,(H,24,25);1H.
What are the key properties of [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride?
[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride has a molecular weight of 427.84 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 70624116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).