4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid

C13H20N4O4 — CID 115440421

IUPAC4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCCn1ccnc1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H20N4O4/c18-11(19)13(1-7-21-8-2-13)9-16-12(20)15-4-6-17-5-3-14-10-17/h3,5,10H,1-2,4,6-9H2,(H,18,19)(H2,15,16,20)
InChIKeyIMDHWWYVPYQFAS-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.06
Rot. Bonds6

About 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115440421) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115440421
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCCn1ccnc1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H20N4O4/c18-11(19)13(1-7-21-8-2-13)9-16-12(20)15-4-6-17-5-3-14-10-17/h3,5,10H,1-2,4,6-9H2,(H,18,19)(H2,15,16,20)
InChIKeyIMDHWWYVPYQFAS-UHFFFAOYSA-N
XLogP0.06
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268
4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 113310291
1-(2-imidazol-1-ylethyl)-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 97084850
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440880
6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
CID 61461843
1-(aminomethyl)-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80588119
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80589712
2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325207
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293

Frequently Asked Questions

What is the IUPAC name of 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115440421) is 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid is O=C(NCCn1ccnc1)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is IMDHWWYVPYQFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c18-11(19)13(1-7-21-8-2-13)9-16-12(20)15-4-6-17-5-3-14-10-17/h3,5,10H,1-2,4,6-9H2,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).