ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride

C18H23ClN4O3 — CID 141446901

IUPACethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;/h4-8,10,12,20H,3,9,11,19H2,1-2H3;1H
InChIKeyRCTGKJTWVAOMBR-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.73
Rot. Bonds7

About ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride

ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride (PubChem CID 141446901) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
PubChem CID141446901
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;/h4-8,10,12,20H,3,9,11,19H2,1-2H3;1H
InChIKeyRCTGKJTWVAOMBR-UHFFFAOYSA-N
XLogP2.73
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride (CID 141446901) is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride is CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.Cl.
What is the InChIKey of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride?
The InChIKey is RCTGKJTWVAOMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.ClH/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;/h4-8,10,12,20H,3,9,11,19H2,1-2H3;1H.
What are the key properties of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride?
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 2.73, 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-2-ylamino]propanoate;hydrochloride is sourced from PubChem (CID 141446901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).