2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid

C14H23N3O4 — CID 76992288

IUPAC2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCC1CCN(C)CC1
InChIInChI=1S/C14H23N3O4/c1-9(10(2)13(19)20)12(18)16-14(21)15-8-11-4-6-17(3)7-5-11/h11H,4-8H2,1-3H3,(H,19,20)(H2,15,16,18,21)
InChIKeyXSJFUTMORDHJEB-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.57
Rot. Bonds4

About 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76992288) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76992288
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCC1CCN(C)CC1
InChIInChI=1S/C14H23N3O4/c1-9(10(2)13(19)20)12(18)16-14(21)15-8-11-4-6-17(3)7-5-11/h11H,4-8H2,1-3H3,(H,19,20)(H2,15,16,18,21)
InChIKeyXSJFUTMORDHJEB-UHFFFAOYSA-N
XLogP0.57
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid
CID 104866087
1-[(1-methylpiperidin-4-yl)methyl]-3-(2-oxoethyl)urea
CID 117234638
2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
CID 76992196
(Z)-2,3-dimethyl-4-[(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 55168688
1-(2-aminoethyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 117234697
3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid
CID 64701673
N-[(1-methylpiperidin-4-yl)methyl]-4-oxopentanamide
CID 65419153
2-[(1-methylpiperidin-4-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64815964
ethane;4-methyl-N-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
CID 144702610
2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid
CID 103498156
1-(hydroxymethyl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropane-1-carboxamide
CID 115182298
1-[(1-methylpiperidin-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035174

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 76992288) is 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCC1CCN(C)CC1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is XSJFUTMORDHJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-9(10(2)13(19)20)12(18)16-14(21)15-8-11-4-6-17(3)7-5-11/h11H,4-8H2,1-3H3,(H,19,20)(H2,15,16,18,21).
What are the key properties of 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 297.35 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).