[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C17H15Cl2N3O4 — CID 27592198

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H15Cl2N3O4/c18-12-6-7-13(19)21-16(12)17(25)26-10-15(24)22(9-8-14(20)23)11-4-2-1-3-5-11/h1-7H,8-10H2,(H2,20,23)
InChIKeyYAEFKLCCMVZUAP-UHFFFAOYSA-N
MW396.23 g/mol
LogP2.45
Rot. Bonds7

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 27592198) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID27592198
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H15Cl2N3O4/c18-12-6-7-13(19)21-16(12)17(25)26-10-15(24)22(9-8-14(20)23)11-4-2-1-3-5-11/h1-7H,8-10H2,(H2,20,23)
InChIKeyYAEFKLCCMVZUAP-UHFFFAOYSA-N
XLogP2.45
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
3-(N-[2-(2,6-dichlorophenoxy)acetyl]anilino)propanamide
CID 51263825
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24526575
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 46665883
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 26968162
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 26971242
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55934449
3-amino-N-(3-amino-3-oxopropyl)-N-phenylpropanamide
CID 119275160
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 27315830
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3495124
3-(N-[2-(2-chlorophenyl)sulfanylacetyl]anilino)propanamide
CID 27312033
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 37325499

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 27592198) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is NC(=O)CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is YAEFKLCCMVZUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c18-12-6-7-13(19)21-16(12)17(25)26-10-15(24)22(9-8-14(20)23)11-4-2-1-3-5-11/h1-7H,8-10H2,(H2,20,23).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 396.23 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 27592198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).