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

C12H19N3O2 — CID 80549034

IUPACethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)Cc1nccn1C
InChIInChI=1S/C12H19N3O2/c1-4-17-12(16)6-5-8-14(2)10-11-13-7-9-15(11)3/h5-7,9H,4,8,10H2,1-3H3/b6-5+
InChIKeyDFRPEHPISNQSFT-AATRIKPKSA-N
MW237.30 g/mol
LogP0.97
Rot. Bonds6

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

ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate (PubChem CID 80549034) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
PubChem CID80549034
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)Cc1nccn1C
InChIInChI=1S/C12H19N3O2/c1-4-17-12(16)6-5-8-14(2)10-11-13-7-9-15(11)3/h5-7,9H,4,8,10H2,1-3H3/b6-5+
InChIKeyDFRPEHPISNQSFT-AATRIKPKSA-N
XLogP0.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

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-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
CID 77074027
ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
ethyl 2-(ethylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 63024944
methyl 3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 62011854
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate
CID 80549177
ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate
CID 80549540
2-(ethylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanamide
CID 63024945
ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
CID 80549788
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate (CID 80549034) is ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate is CCOC(=O)/C=C/CN(C)Cc1nccn1C.
What is the InChIKey of ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate?
The InChIKey is DFRPEHPISNQSFT-AATRIKPKSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-17-12(16)6-5-8-14(2)10-11-13-7-9-15(11)3/h5-7,9H,4,8,10H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate?
ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate is sourced from PubChem (CID 80549034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).