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

C20H23ClN4O4 — CID 71494900

IUPACethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(NC(=O)CCl)c1)c1ccccn1
InChIInChI=1S/C20H23ClN4O4/c1-3-29-19(27)9-11-25(17-6-4-5-10-23-17)20(28)14-7-8-15(22-2)16(12-14)24-18(26)13-21/h4-8,10,12,22H,3,9,11,13H2,1-2H3,(H,24,26)
InChIKeyKYULXTDEMLQYQK-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.90
Rot. Bonds9

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

ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate (PubChem CID 71494900) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
PubChem CID71494900
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Nameethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(NC(=O)CCl)c1)c1ccccn1
InChIInChI=1S/C20H23ClN4O4/c1-3-29-19(27)9-11-25(17-6-4-5-10-23-17)20(28)14-7-8-15(22-2)16(12-14)24-18(26)13-21/h4-8,10,12,22H,3,9,11,13H2,1-2H3,(H,24,26)
InChIKeyKYULXTDEMLQYQK-UHFFFAOYSA-N
XLogP2.90
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate (CID 71494900) is ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc(NC)c(NC(=O)CCl)c1)c1ccccn1.
What is the InChIKey of ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate?
The InChIKey is KYULXTDEMLQYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-3-29-19(27)9-11-25(17-6-4-5-10-23-17)20(28)14-7-8-15(22-2)16(12-14)24-18(26)13-21/h4-8,10,12,22H,3,9,11,13H2,1-2H3,(H,24,26).
What are the key properties of ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate has a molecular weight of 418.88 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 71494900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).