ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate

C18H22N4O3 — CID 163203141

IUPACethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1cccnc1
InChIInChI=1S/C18H22N4O3/c1-3-25-17(23)8-10-22(14-5-4-9-21-12-14)18(24)13-6-7-16(20-2)15(19)11-13/h4-7,9,11-12,20H,3,8,10,19H2,1-2H3
InChIKeyKCEQBZXTGXVNMF-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.31
Rot. Bonds7

About ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate

ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate (PubChem CID 163203141) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate
PubChem CID163203141
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1cccnc1
InChIInChI=1S/C18H22N4O3/c1-3-25-17(23)8-10-22(14-5-4-9-21-12-14)18(24)13-6-7-16(20-2)15(19)11-13/h4-7,9,11-12,20H,3,8,10,19H2,1-2H3
InChIKeyKCEQBZXTGXVNMF-UHFFFAOYSA-N
XLogP2.31
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
CID 18412328
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
CID 88954755
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 56598198
ethyl 3-(N-benzoyl-3,4-dichloroanilino)propanoate
CID 90470373
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate
CID 91405703
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
CID 71609199
[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium
CID 163963236
2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid
CID 90035544
ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate
CID 125300571
ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
CID 146459338

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate?
The IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate (CID 163203141) is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1cccnc1.
What is the InChIKey of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate?
The InChIKey is KCEQBZXTGXVNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-25-17(23)8-10-22(14-5-4-9-21-12-14)18(24)13-6-7-16(20-2)15(19)11-13/h4-7,9,11-12,20H,3,8,10,19H2,1-2H3.
What are the key properties of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate?
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate has a molecular weight of 342.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate is sourced from PubChem (CID 163203141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).