ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate

C13H23N3O2 — CID 18274056

IUPACethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NCC(C)(C)CN(C)C
InChIInChI=1S/C13H23N3O2/c1-6-18-12(17)11(7-14)8-15-9-13(2,3)10-16(4)5/h8,15H,6,9-10H2,1-5H3/b11-8+
InChIKeySFXFKDDPPPKXEJ-DHZHZOJOSA-N
MW253.35 g/mol
LogP1.13
Rot. Bonds7

About ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate

ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate (PubChem CID 18274056) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate
PubChem CID18274056
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NCC(C)(C)CN(C)C
InChIInChI=1S/C13H23N3O2/c1-6-18-12(17)11(7-14)8-15-9-13(2,3)10-16(4)5/h8,15H,6,9-10H2,1-5H3/b11-8+
InChIKeySFXFKDDPPPKXEJ-DHZHZOJOSA-N
XLogP1.13
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[2-ethyl-2-(4-methylphenyl)hydrazinyl]prop-2-enoate
CID 8812591
ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
CID 5285263
ethyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-oxobutanoate
CID 60707003
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
CID 70591492
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate
CID 8811574

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate (CID 18274056) is ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/NCC(C)(C)CN(C)C.
What is the InChIKey of ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate?
The InChIKey is SFXFKDDPPPKXEJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-18-12(17)11(7-14)8-15-9-13(2,3)10-16(4)5/h8,15H,6,9-10H2,1-5H3/b11-8+.
What are the key properties of ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate has a molecular weight of 253.35 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate is sourced from PubChem (CID 18274056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).