ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate

C18H28N2O2 — CID 134875620

IUPACethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)/N=C(\CC)N(CC)CC
InChIInChI=1S/C18H28N2O2/c1-5-17(20(6-2)7-3)19-16(18(21)22-8-4)14-15-12-10-9-11-13-15/h9-13,16H,5-8,14H2,1-4H3/b19-17+
InChIKeyRGLWFLOMLBKDBS-HTXNQAPBSA-N
MW304.43 g/mol
LogP3.31
Rot. Bonds8

About ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate

ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate (PubChem CID 134875620) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate
PubChem CID134875620
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nameethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)/N=C(\CC)N(CC)CC
InChIInChI=1S/C18H28N2O2/c1-5-17(20(6-2)7-3)19-16(18(21)22-8-4)14-15-12-10-9-11-13-15/h9-13,16H,5-8,14H2,1-4H3/b19-17+
InChIKeyRGLWFLOMLBKDBS-HTXNQAPBSA-N
XLogP3.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
N,N-diethyl-2-hydroxy-3-phenylpropanamide
CID 102481935
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate (CID 134875620) is ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)/N=C(\CC)N(CC)CC.
What is the InChIKey of ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate?
The InChIKey is RGLWFLOMLBKDBS-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-17(20(6-2)7-3)19-16(18(21)22-8-4)14-15-12-10-9-11-13-15/h9-13,16H,5-8,14H2,1-4H3/b19-17+.
What are the key properties of ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate?
ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate has a molecular weight of 304.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 134875620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).