3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide

C15H25N3O5 — CID 87791633

IUPAC3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide
SMILESC=C(CC(=O)NCC)C(=O)NC.C=C(CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C8H14N2O2.C7H11NO3/c1-4-10-7(11)5-6(2)8(12)9-3;1-5(4-6(9)10)7(11)8(2)3/h2,4-5H2,1,3H3,(H,9,12)(H,10,11);1,4H2,2-3H3,(H,9,10)
InChIKeyBQRSVRQJUQCIGW-UHFFFAOYSA-N
MW327.38 g/mol
LogP-0.08
Rot. Bonds7

About 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide

3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide (PubChem CID 87791633) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide.

Molecular Properties

Compound Name3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide
PubChem CID87791633
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide
SMILESC=C(CC(=O)NCC)C(=O)NC.C=C(CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C8H14N2O2.C7H11NO3/c1-4-10-7(11)5-6(2)8(12)9-3;1-5(4-6(9)10)7(11)8(2)3/h2,4-5H2,1,3H3,(H,9,12)(H,10,11);1,4H2,2-3H3,(H,9,10)
InChIKeyBQRSVRQJUQCIGW-UHFFFAOYSA-N
XLogP-0.08
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.08
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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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide?
The IUPAC name of 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide (CID 87791633) is 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide.
What is the SMILES notation for 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide?
The canonical SMILES for 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide is C=C(CC(=O)NCC)C(=O)NC.C=C(CC(=O)O)C(=O)N(C)C.
What is the InChIKey of 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide?
The InChIKey is BQRSVRQJUQCIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2.C7H11NO3/c1-4-10-7(11)5-6(2)8(12)9-3;1-5(4-6(9)10)7(11)8(2)3/h2,4-5H2,1,3H3,(H,9,12)(H,10,11);1,4H2,2-3H3,(H,9,10).
What are the key properties of 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide?
3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide has a molecular weight of 327.38 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide is sourced from PubChem (CID 87791633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).