4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid

C11H18N2O3 — CID 57017729

IUPAC4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid
SMILESC=C(C(N)=O)C(CCN(C)C)C(=C)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-7(10(12)14)9(5-6-13(3)4)8(2)11(15)16/h9H,1-2,5-6H2,3-4H3,(H2,12,14)(H,15,16)
InChIKeyQCYQLZJJUKIOGI-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.24
Rot. Bonds7

About 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid

4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid (PubChem CID 57017729) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid.

Molecular Properties

Compound Name4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid
PubChem CID57017729
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid
SMILESC=C(C(N)=O)C(CCN(C)C)C(=C)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-7(10(12)14)9(5-6-13(3)4)8(2)11(15)16/h9H,1-2,5-6H2,3-4H3,(H2,12,14)(H,15,16)
InChIKeyQCYQLZJJUKIOGI-UHFFFAOYSA-N
XLogP0.24
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoyl-2-methylidenepentanoic acid
CID 54049539
2-[2-(dimethylamino)ethyl]propanedioate;ethane-1,2-diamine;platinum(2+)
CID 71481446
1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen
CID 145235896
4-(dimethylamino)-2-methylbutanamide;hydrochloride
CID 143130107
4-(dimethylamino)-2-methylidenebutanamide;hydrochloride
CID 87438764
5-(dimethylamino)-2-methylidenepentanamide
CID 18359659
(4S)-4-amino-6-(dimethylamino)-2-methylhexan-3-one
CID 88918874
4-amino-6-(dimethylamino)-2-methylhexan-3-one
CID 88964321
3-(dibutylamino)-2-methylidenebutanamide
CID 19885813
(E)-4-amino-6-(dimethylamino)-2-methylhex-2-enamide
CID 130247597
2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid
CID 87787659
4-(dimethylamino)-2-methylidenebutanoic acid;hydrochloride
CID 87206674

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid?
The IUPAC name of 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid (CID 57017729) is 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid.
What is the SMILES notation for 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid?
The canonical SMILES for 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid is C=C(C(N)=O)C(CCN(C)C)C(=C)C(=O)O.
What is the InChIKey of 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid?
The InChIKey is QCYQLZJJUKIOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(10(12)14)9(5-6-13(3)4)8(2)11(15)16/h9H,1-2,5-6H2,3-4H3,(H2,12,14)(H,15,16).
What are the key properties of 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid?
4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-3-[2-(dimethylamino)ethyl]-2-methylidenepent-4-enoic acid is sourced from PubChem (CID 57017729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).