ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate

C18H32N2O3 — CID 144670557

IUPACethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate
SMILESCCCNCC(C[C@H]1CC/C(=C\N(C)C)C(=O)C1)C(=O)OCC
InChIInChI=1S/C18H32N2O3/c1-5-9-19-12-16(18(22)23-6-2)10-14-7-8-15(13-20(3)4)17(21)11-14/h13-14,16,19H,5-12H2,1-4H3/b15-13+/t14-,16?/m1/s1
InChIKeyIYWADOKQUDMXMQ-ROZFDCISSA-N
MW324.47 g/mol
LogP2.37
Rot. Bonds9

About ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate

ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate (PubChem CID 144670557) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate
PubChem CID144670557
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nameethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate
SMILESCCCNCC(C[C@H]1CC/C(=C\N(C)C)C(=O)C1)C(=O)OCC
InChIInChI=1S/C18H32N2O3/c1-5-9-19-12-16(18(22)23-6-2)10-14-7-8-15(13-20(3)4)17(21)11-14/h13-14,16,19H,5-12H2,1-4H3/b15-13+/t14-,16?/m1/s1
InChIKeyIYWADOKQUDMXMQ-ROZFDCISSA-N
XLogP2.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate?
The IUPAC name of ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate (CID 144670557) is ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate?
The canonical SMILES for ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate is CCCNCC(C[C@H]1CC/C(=C\N(C)C)C(=O)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate?
The InChIKey is IYWADOKQUDMXMQ-ROZFDCISSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-5-9-19-12-16(18(22)23-6-2)10-14-7-8-15(13-20(3)4)17(21)11-14/h13-14,16,19H,5-12H2,1-4H3/b15-13+/t14-,16?/m1/s1.
What are the key properties of ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate?
ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate has a molecular weight of 324.47 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,4E)-4-(dimethylaminomethylidene)-3-oxocyclohexyl]methyl]-3-(propylamino)propanoate is sourced from PubChem (CID 144670557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).