4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C16H30N2O3 — CID 76992782

IUPAC4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)CCN(CC(C)C)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-7-17(8-2)9-10-18(11-12(3)4)15(19)13(5)14(6)16(20)21/h12H,7-11H2,1-6H3,(H,20,21)
InChIKeyVPNLKJFNTBSFOF-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.23
Rot. Bonds9

About 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992782) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992782
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)CCN(CC(C)C)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-7-17(8-2)9-10-18(11-12(3)4)15(19)13(5)14(6)16(20)21/h12H,7-11H2,1-6H3,(H,20,21)
InChIKeyVPNLKJFNTBSFOF-UHFFFAOYSA-N
XLogP2.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991347
4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993174
4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991390
3-amino-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 62669456
4-amino-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)butanamide
CID 54871197
N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-3-(propan-2-ylamino)propanamide
CID 60946665
5-amino-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)pentanamide
CID 104684451
4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993180
N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-2-(prop-2-ynylamino)acetamide
CID 79287756
N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-4-(propan-2-ylamino)butanamide
CID 60946981
N-[4-(1-aminoethyl)phenyl]-N'-[2-(diethylamino)ethyl]-N'-(2-methylpropyl)oxamide
CID 146092268
4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77017357

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992782) is 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCN(CC)CCN(CC(C)C)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is VPNLKJFNTBSFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-7-17(8-2)9-10-18(11-12(3)4)15(19)13(5)14(6)16(20)21/h12H,7-11H2,1-6H3,(H,20,21).
What are the key properties of 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).