ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate

C13H26N2O2 — CID 106036662

IUPACethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN(C)C(C)C
InChIInChI=1S/C13H26N2O2/c1-5-17-13(16)8-6-9-14-10-7-11-15(4)12(2)3/h6,8,12,14H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyKXROHTKVHIDOPF-SOFGYWHQSA-N
MW242.36 g/mol
LogP1.43
Rot. Bonds9

About ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate

ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate (PubChem CID 106036662) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate
PubChem CID106036662
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nameethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN(C)C(C)C
InChIInChI=1S/C13H26N2O2/c1-5-17-13(16)8-6-9-14-10-7-11-15(4)12(2)3/h6,8,12,14H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyKXROHTKVHIDOPF-SOFGYWHQSA-N
XLogP1.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate
CID 80547560
ethyl (E)-4-[2-[cyclopentyl(methyl)amino]ethylamino]but-2-enoate
CID 80547894
ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
CID 83211256
ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate
CID 106246467
ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
CID 80548151
ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 80547527
2-[3-[methyl(propan-2-yl)amino]propylamino]ethanesulfonamide
CID 106044314
ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
CID 104552556
2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106047623
N-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]acetamide
CID 106045584
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
CID 80547417

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate (CID 106036662) is ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCN(C)C(C)C.
What is the InChIKey of ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate?
The InChIKey is KXROHTKVHIDOPF-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-17-13(16)8-6-9-14-10-7-11-15(4)12(2)3/h6,8,12,14H,5,7,9-11H2,1-4H3/b8-6+.
What are the key properties of ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate?
ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate has a molecular weight of 242.36 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate is sourced from PubChem (CID 106036662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).