methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate

C12H19N3O2 — CID 77074027

IUPACmethyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)Cc1nccn1C
InChIInChI=1S/C12H19N3O2/c1-10(12(16)17-4)5-7-14(2)9-11-13-6-8-15(11)3/h5-6,8H,7,9H2,1-4H3
InChIKeyIHWFANHICLLXHH-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.97
Rot. Bonds5

About methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate

methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate (PubChem CID 77074027) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
PubChem CID77074027
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Namemethyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)Cc1nccn1C
InChIInChI=1S/C12H19N3O2/c1-10(12(16)17-4)5-7-14(2)9-11-13-6-8-15(11)3/h5-6,8H,7,9H2,1-4H3
InChIKeyIHWFANHICLLXHH-UHFFFAOYSA-N
XLogP0.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 62011854
ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
CID 80549034
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]but-2-ene-1,4-diamine
CID 77110593
ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate
CID 63896476
methyl 2-amino-2-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoate
CID 63026662
3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one
CID 63013604
N',2-dimethyl-N'-[(1-methylimidazol-2-yl)methyl]propane-1,3-diamine
CID 63015144
methyl 2-(cyclopropylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 63025456
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 107904600
N,N'-dimethyl-N'-[(1-methylimidazol-2-yl)methyl]butane-1,4-diamine
CID 63024435
2-[4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetohydrazide
CID 105351792
N-tert-butyl-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]butane-1,4-diamine
CID 63025347

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate (CID 77074027) is methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate is COC(=O)C(C)=CCN(C)Cc1nccn1C.
What is the InChIKey of methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate?
The InChIKey is IHWFANHICLLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-10(12(16)17-4)5-7-14(2)9-11-13-6-8-15(11)3/h5-6,8H,7,9H2,1-4H3.
What are the key properties of methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate?
methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate is sourced from PubChem (CID 77074027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).