ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate

C19H22ClFN2O2 — CID 123922584

IUPACethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
SMILESCCOC(=O)C(N)CC(N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C19H22ClFN2O2/c1-2-25-19(24)18(23)11-15(22)9-12-3-5-13(6-4-12)16-10-14(20)7-8-17(16)21/h3-8,10,15,18H,2,9,11,22-23H2,1H3
InChIKeyYIZKWIZGNKFFFM-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.30
Rot. Bonds7

About ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate

ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate (PubChem CID 123922584) has the molecular formula C19H22ClFN2O2 and a molecular weight of 364.85 g/mol. Its IUPAC name is ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
PubChem CID123922584
Molecular FormulaC19H22ClFN2O2
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Nameethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
SMILESCCOC(=O)C(N)CC(N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C19H22ClFN2O2/c1-2-25-19(24)18(23)11-15(22)9-12-3-5-13(6-4-12)16-10-14(20)7-8-17(16)21/h3-8,10,15,18H,2,9,11,22-23H2,1H3
InChIKeyYIZKWIZGNKFFFM-UHFFFAOYSA-N
XLogP3.30
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate?
The IUPAC name of ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate (CID 123922584) is ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate?
The canonical SMILES for ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate is CCOC(=O)C(N)CC(N)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate?
The InChIKey is YIZKWIZGNKFFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2/c1-2-25-19(24)18(23)11-15(22)9-12-3-5-13(6-4-12)16-10-14(20)7-8-17(16)21/h3-8,10,15,18H,2,9,11,22-23H2,1H3.
What are the key properties of ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate?
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate has a molecular weight of 364.85 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate is sourced from PubChem (CID 123922584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).