4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid

C14H23N3O3 — CID 66251901

IUPAC4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1nccn1CC)C1COCC1C(=O)O
InChIInChI=1S/C14H23N3O3/c1-3-6-17(8-13-15-5-7-16(13)4-2)12-10-20-9-11(12)14(18)19/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,18,19)
InChIKeyHKBGMWPRPXAHEX-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.21
Rot. Bonds7

About 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid

4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid (PubChem CID 66251901) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
PubChem CID66251901
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1nccn1CC)C1COCC1C(=O)O
InChIInChI=1S/C14H23N3O3/c1-3-6-17(8-13-15-5-7-16(13)4-2)12-10-20-9-11(12)14(18)19/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,18,19)
InChIKeyHKBGMWPRPXAHEX-UHFFFAOYSA-N
XLogP1.21
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methyl-2-pyridinyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 115982215
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66252296
4-[furan-3-ylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253874
4-[propyl-[(1-propyltetrazol-5-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66252684
4-[propyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558026
4-[propyl(pyridin-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66252672
4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254018
4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66253097
4-[2-imidazol-1-ylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66252267
4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254196
2-[(1-ethylimidazol-2-yl)methyl-propylamino]acetic acid
CID 62737156
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid (CID 66251901) is 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid is CCCN(Cc1nccn1CC)C1COCC1C(=O)O.
What is the InChIKey of 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid?
The InChIKey is HKBGMWPRPXAHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-6-17(8-13-15-5-7-16(13)4-2)12-10-20-9-11(12)14(18)19/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid?
4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66251901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).