ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate

C12H22N2O2 — CID 123748120

IUPACethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate
SMILESCCOC(=O)C=CN(C)N=C(C)C(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-7-16-11(15)8-9-14(6)13-10(2)12(3,4)5/h8-9H,7H2,1-6H3
InChIKeyIWKUMHNTQRFTRT-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.42
Rot. Bonds4

About ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate

ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate (PubChem CID 123748120) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate
PubChem CID123748120
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate
SMILESCCOC(=O)C=CN(C)N=C(C)C(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-7-16-11(15)8-9-14(6)13-10(2)12(3,4)5/h8-9H,7H2,1-6H3
InChIKeyIWKUMHNTQRFTRT-UHFFFAOYSA-N
XLogP2.42
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate
CID 71619831
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate
CID 126492245
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate
CID 164679471
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate
CID 101082824
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl 3-(N-methylanilino)prop-2-enoate
CID 174882513

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate?
The IUPAC name of ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate (CID 123748120) is ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate?
The canonical SMILES for ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate is CCOC(=O)C=CN(C)N=C(C)C(C)(C)C.
What is the InChIKey of ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate?
The InChIKey is IWKUMHNTQRFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-7-16-11(15)8-9-14(6)13-10(2)12(3,4)5/h8-9H,7H2,1-6H3.
What are the key properties of ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate?
ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate is sourced from PubChem (CID 123748120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).