ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate

C17H19ClN4O3 — CID 10270044

IUPACethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNc2cc(N)nc(Cl)c2)cc1
InChIInChI=1S/C17H19ClN4O3/c1-2-25-17(24)11-3-5-12(6-4-11)21-16(23)7-8-20-13-9-14(18)22-15(19)10-13/h3-6,9-10H,2,7-8H2,1H3,(H,21,23)(H3,19,20,22)
InChIKeyQFCSFOOMVMFZIE-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.93
Rot. Bonds7

About ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate

ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate (PubChem CID 10270044) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate
PubChem CID10270044
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Nameethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNc2cc(N)nc(Cl)c2)cc1
InChIInChI=1S/C17H19ClN4O3/c1-2-25-17(24)11-3-5-12(6-4-11)21-16(23)7-8-20-13-9-14(18)22-15(19)10-13/h3-6,9-10H,2,7-8H2,1H3,(H,21,23)(H3,19,20,22)
InChIKeyQFCSFOOMVMFZIE-UHFFFAOYSA-N
XLogP2.93
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
ethyl 4-[[2-(3,5-dichloroanilino)acetyl]amino]benzoate
CID 109011040
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620
ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
CID 109042440
ethyl 4-[3-(2-methoxyanilino)propanoylamino]benzoate
CID 109039451
ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate
CID 109042098
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate (CID 10270044) is ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCNc2cc(N)nc(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate?
The InChIKey is QFCSFOOMVMFZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-2-25-17(24)11-3-5-12(6-4-11)21-16(23)7-8-20-13-9-14(18)22-15(19)10-13/h3-6,9-10H,2,7-8H2,1H3,(H,21,23)(H3,19,20,22).
What are the key properties of ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate?
ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate has a molecular weight of 362.82 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate is sourced from PubChem (CID 10270044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).