2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate

C14H22N3O3- — CID 139244411

IUPAC2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate
SMILESCCC(CC(C)C(=O)NCCCn1ccnc1)C(=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-3-12(14(19)20)9-11(2)13(18)16-5-4-7-17-8-6-15-10-17/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,16,18)(H,19,20)/p-1
InChIKeyKREXOLHYTXSBCZ-UHFFFAOYSA-M
MW280.35 g/mol
LogP0.19
Rot. Bonds9

About 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate

2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate (PubChem CID 139244411) has the molecular formula C14H22N3O3- and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Name2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate
PubChem CID139244411
Molecular FormulaC14H22N3O3-
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate
SMILESCCC(CC(C)C(=O)NCCCn1ccnc1)C(=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-3-12(14(19)20)9-11(2)13(18)16-5-4-7-17-8-6-15-10-17/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,16,18)(H,19,20)/p-1
InChIKeyKREXOLHYTXSBCZ-UHFFFAOYSA-M
XLogP0.19
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-N-(3-imidazolylpropyl)carboxamide
CID 3425823
N-(3-(1H-Imidazol-1-yl)propyl)hexanamide
CID 4188384
N-(3-imidazol-1-ylpropyl)cyclopentanecarboxamide
CID 4108958
2-cyclopentyl-N-(2-imidazol-1-ylethyl)acetamide
CID 47020068
N-[2-(1H-imidazol-1-yl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide
CID 72891266
2-Ethyl-N-(3-(1H-imidazol-1-yl)propyl)hexanamide
CID 3023068
5-[3-(1H-imidazol-3-ium-3-yl)propylamino]-5-oxopentanoic acid
CID 139212099
2-Ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid
CID 139244409
2-ethyl-5-[3-(1H-imidazol-3-ium-3-yl)propylamino]-4-methyl-5-oxopentanoic acid
CID 139244410
3-cyclohexyl-N-[3-(1H-imidazol-1-yl)propyl]propanamide
CID 5144147
N-(3-imidazol-1-ylpropyl)-2-methylpentanamide
CID 3360137
2-ethyl-N-(3-imidazol-1-ylpropyl)butanamide
CID 3389685

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate?
The IUPAC name of 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate (CID 139244411) is 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate.
What is the SMILES notation for 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate?
The canonical SMILES for 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate is CCC(CC(C)C(=O)NCCCn1ccnc1)C(=O)[O-].
What is the InChIKey of 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate?
The InChIKey is KREXOLHYTXSBCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23N3O3/c1-3-12(14(19)20)9-11(2)13(18)16-5-4-7-17-8-6-15-10-17/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,16,18)(H,19,20)/p-1.
What are the key properties of 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate?
2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate has a molecular weight of 280.35 g/mol, XLogP of 0.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate is sourced from PubChem (CID 139244411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).