ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate

C15H22ClN3O3 — CID 175436427

IUPACethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(NCCCCCCl)c1ccccn1
InChIInChI=1S/C15H22ClN3O3/c1-2-22-15(21)12-14(20)19(13-8-4-7-10-17-13)18-11-6-3-5-9-16/h4,7-8,10,18H,2-3,5-6,9,11-12H2,1H3
InChIKeyWBJFGSOLUFZWHC-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.28
Rot. Bonds10

About ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate

ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate (PubChem CID 175436427) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate
PubChem CID175436427
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nameethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(NCCCCCCl)c1ccccn1
InChIInChI=1S/C15H22ClN3O3/c1-2-22-15(21)12-14(20)19(13-8-4-7-10-17-13)18-11-6-3-5-9-16/h4,7-8,10,18H,2-3,5-6,9,11-12H2,1H3
InChIKeyWBJFGSOLUFZWHC-UHFFFAOYSA-N
XLogP2.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
CID 135020038
ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate
CID 118453371
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
5-chloro-N,N-dipyridin-2-ylpentanamide
CID 141179043
ethyl N-phenyl-N-pyridin-2-ylcarbamate
CID 2783435
4-chloro-N,N-dipyridin-2-ylbutanamide
CID 141179045
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate
CID 21464404
ethyl 3-[benzoyl(pyridin-2-yl)amino]propanoate
CID 141002175
ethyl 7-[(4-oxo-1H-pyridin-2-yl)-pyridin-2-ylamino]heptanoate
CID 58545024
ethyl 7-[[5-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate
CID 58545049
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate (CID 175436427) is ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate is CCOC(=O)CC(=O)N(NCCCCCCl)c1ccccn1.
What is the InChIKey of ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate?
The InChIKey is WBJFGSOLUFZWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-2-22-15(21)12-14(20)19(13-8-4-7-10-17-13)18-11-6-3-5-9-16/h4,7-8,10,18H,2-3,5-6,9,11-12H2,1H3.
What are the key properties of ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate?
ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate has a molecular weight of 327.81 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate is sourced from PubChem (CID 175436427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).