[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate

C22H21N3O4 — CID 19794551

IUPAC[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
SMILESCCNCCc1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1
InChIInChI=1S/C22H21N3O4/c1-2-23-12-9-16-7-8-19(28-21(26)17-5-3-10-24-14-17)20(13-16)29-22(27)18-6-4-11-25-15-18/h3-8,10-11,13-15,23H,2,9,12H2,1H3
InChIKeyJZNBQPOCMVEHPA-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.07
Rot. Bonds8

About [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate

[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate (PubChem CID 19794551) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
PubChem CID19794551
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
SMILESCCNCCc1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1
InChIInChI=1S/C22H21N3O4/c1-2-23-12-9-16-7-8-19(28-21(26)17-5-3-10-24-14-17)20(13-16)29-22(27)18-6-4-11-25-15-18/h3-8,10-11,13-15,23H,2,9,12H2,1H3
InChIKeyJZNBQPOCMVEHPA-UHFFFAOYSA-N
XLogP3.07
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride
CID 70624116
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyridine-3-carboxamide
CID 112994012
N-ethyl-2-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]ethanamine
CID 105347063
[4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
CID 70624187
(111C)methyl pyridine-3-carboxylate
CID 11309537
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
N-[(3,4-diethoxyphenyl)methyl]pyridine-3-carboxamide
CID 100629145
[3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride
CID 70553486
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate (CID 19794551) is [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate is CCNCCc1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1.
What is the InChIKey of [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The InChIKey is JZNBQPOCMVEHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-23-12-9-16-7-8-19(28-21(26)17-5-3-10-24-14-17)20(13-16)29-22(27)18-6-4-11-25-15-18/h3-8,10-11,13-15,23H,2,9,12H2,1H3.
What are the key properties of [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 19794551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).