methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate

C13H24N2O2 — CID 103244427

IUPACmethyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CCCN(C)C1
InChIInChI=1S/C13H24N2O2/c1-11(13(16)17-3)6-7-14-9-12-5-4-8-15(2)10-12/h6,12,14H,4-5,7-10H2,1-3H3
InChIKeyIVKFUBURHHCTDX-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.04
Rot. Bonds5

About methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate

methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate (PubChem CID 103244427) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate
PubChem CID103244427
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CCCN(C)C1
InChIInChI=1S/C13H24N2O2/c1-11(13(16)17-3)6-7-14-9-12-5-4-8-15(2)10-12/h6,12,14H,4-5,7-10H2,1-3H3
InChIKeyIVKFUBURHHCTDX-UHFFFAOYSA-N
XLogP1.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate
CID 103252544
1-(1-methylpiperidin-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine
CID 62659433
methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate
CID 103256939
(E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine
CID 107898888
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
methyl 1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclobutane-1-carboxylate
CID 115184300
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
2-[1-[(1-methylpiperidin-3-yl)methylcarbamoyl]piperidin-4-yl]acetic acid
CID 79612545
N-methyl-4-[(1-methylpiperidin-3-yl)methylamino]butanamide
CID 63892274
methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate
CID 103239678
N-[(1-methylpiperidin-3-yl)methyl]-4-oxopentanamide
CID 65419155
methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate
CID 175495445

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate (CID 103244427) is methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate is COC(=O)C(C)=CCNCC1CCCN(C)C1.
What is the InChIKey of methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate?
The InChIKey is IVKFUBURHHCTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(13(16)17-3)6-7-14-9-12-5-4-8-15(2)10-12/h6,12,14H,4-5,7-10H2,1-3H3.
What are the key properties of methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate?
methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate has a molecular weight of 240.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate is sourced from PubChem (CID 103244427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).