2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid

C14H23N3O3 — CID 61215314

IUPAC2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCCc1nccn1C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-4-14(5-2,13(19)20)10-12(18)16-7-6-11-15-8-9-17(11)3/h8-9H,4-7,10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyNNFZDZKZSACAEF-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.36
Rot. Bonds8

About 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid

2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 61215314) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid
PubChem CID61215314
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCCc1nccn1C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-4-14(5-2,13(19)20)10-12(18)16-7-6-11-15-8-9-17(11)3/h8-9H,4-7,10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyNNFZDZKZSACAEF-UHFFFAOYSA-N
XLogP1.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 62232290
2-(butan-2-ylamino)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 61210159
2-(4-chlorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 110476101
N-[2-(1-methylimidazol-2-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51102467
2-ethyl-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pent-4-ynamide
CID 166375445
3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-3-amine
CID 106328740
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
1-[2-(1-methylimidazol-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 114528794
2-(2-fluorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 110476005
(2R)-N-[2-(1-methylimidazol-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 97218671
1-[2-(1-methylimidazol-2-yl)ethyl]-3-propylthiourea
CID 116508135
4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one
CID 114533351

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid (CID 61215314) is 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NCCc1nccn1C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is NNFZDZKZSACAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-14(5-2,13(19)20)10-12(18)16-7-6-11-15-8-9-17(11)3/h8-9H,4-7,10H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid?
2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61215314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).