[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate

C18H18ClN3O4 — CID 2488101

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C18H18ClN3O4/c1-11-6-12(2)8-13(7-11)18(25)21-9-16(24)26-10-15(23)22-14-4-3-5-20-17(14)19/h3-8H,9-10H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyUFILOTGZKCVFHN-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.26
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (PubChem CID 2488101) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
PubChem CID2488101
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C18H18ClN3O4/c1-11-6-12(2)8-13(7-11)18(25)21-9-16(24)26-10-15(23)22-14-4-3-5-20-17(14)19/h3-8H,9-10H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyUFILOTGZKCVFHN-UHFFFAOYSA-N
XLogP2.26
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (CID 2488101) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)c1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The InChIKey is UFILOTGZKCVFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11-6-12(2)8-13(7-11)18(25)21-9-16(24)26-10-15(23)22-14-4-3-5-20-17(14)19/h3-8H,9-10H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate has a molecular weight of 375.81 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 2488101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).