ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate

C22H28N2O3 — CID 2836861

IUPACethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C22H28N2O3/c1-4-24(5-2)19-14-12-18(13-15-19)23-21(25)20(22(26)27-6-3)16-17-10-8-7-9-11-17/h7-15,20H,4-6,16H2,1-3H3,(H,23,25)
InChIKeyWRQFVDNJBXVVOP-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.89
Rot. Bonds9

About ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate

ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate (PubChem CID 2836861) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate
PubChem CID2836861
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C22H28N2O3/c1-4-24(5-2)19-14-12-18(13-15-19)23-21(25)20(22(26)27-6-3)16-17-10-8-7-9-11-17/h7-15,20H,4-6,16H2,1-3H3,(H,23,25)
InChIKeyWRQFVDNJBXVVOP-UHFFFAOYSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 23723457
CID 23723457
CID 2836855
CID 2836855
CID 10436278
CID 10436278
CID 21940438
CID 21940438
CID 2836833
CID 2836833
CID 2836856
CID 2836856
CID 2884924
CID 2884924
CID 2899272
CID 2899272
CID 2924875
CID 2924875
CID 10527599
CID 10527599
CID 10530684
CID 10530684
CID 10578265
CID 10578265

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate (CID 2836861) is ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate?
The InChIKey is WRQFVDNJBXVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-24(5-2)19-14-12-18(13-15-19)23-21(25)20(22(26)27-6-3)16-17-10-8-7-9-11-17/h7-15,20H,4-6,16H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate?
ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate has a molecular weight of 368.48 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[4-(diethylamino)anilino]-3-oxopropanoate is sourced from PubChem (CID 2836861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).