ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate

C14H26N2O2 — CID 80549712

IUPACethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)CC1CCN(C)CC1
InChIInChI=1S/C14H26N2O2/c1-4-18-14(17)6-5-9-16(3)12-13-7-10-15(2)11-8-13/h5-6,13H,4,7-12H2,1-3H3/b6-5+
InChIKeyVBZIZRPUVDYTOG-AATRIKPKSA-N
MW254.37 g/mol
LogP1.38
Rot. Bonds6

About ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate

ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate (PubChem CID 80549712) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate
PubChem CID80549712
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nameethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)CC1CCN(C)CC1
InChIInChI=1S/C14H26N2O2/c1-4-18-14(17)6-5-9-16(3)12-13-7-10-15(2)11-8-13/h5-6,13H,4,7-12H2,1-3H3/b6-5+
InChIKeyVBZIZRPUVDYTOG-AATRIKPKSA-N
XLogP1.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-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)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate
CID 63897372
ethyl 2-amino-2-methyl-3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propanoate
CID 63236833
(E)-5-[cyclopropylmethyl(methyl)amino]pent-3-en-2-one
CID 177230684
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155
N-methyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 169319670
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl (E)-4-[cyclopropyl(propyl)amino]but-2-enoate
CID 80549163
methyl (Z)-4-(1-methylpiperidin-4-yl)but-2-enoate
CID 117266148
(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
CID 62343320
ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate
CID 15300719
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butan-2-one
CID 63236414

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate (CID 80549712) is ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate is CCOC(=O)/C=C/CN(C)CC1CCN(C)CC1.
What is the InChIKey of ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate?
The InChIKey is VBZIZRPUVDYTOG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-4-18-14(17)6-5-9-16(3)12-13-7-10-15(2)11-8-13/h5-6,13H,4,7-12H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate?
ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate has a molecular weight of 254.37 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate is sourced from PubChem (CID 80549712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).