4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid

C14H17IN2O4 — CID 115440290

IUPAC4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)Nc1ccc(I)cc1
InChIInChI=1S/C14H17IN2O4/c15-10-1-3-11(4-2-10)17-13(20)16-9-14(12(18)19)5-7-21-8-6-14/h1-4H,5-9H2,(H,18,19)(H2,16,17,20)
InChIKeyTYSHRSGTVAANEL-UHFFFAOYSA-N
MW404.20 g/mol
LogP2.29
Rot. Bonds4

About 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid

4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 115440290) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid
PubChem CID115440290
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Name4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)Nc1ccc(I)cc1
InChIInChI=1S/C14H17IN2O4/c15-10-1-3-11(4-2-10)17-13(20)16-9-14(12(18)19)5-7-21-8-6-14/h1-4H,5-9H2,(H,18,19)(H2,16,17,20)
InChIKeyTYSHRSGTVAANEL-UHFFFAOYSA-N
XLogP2.29
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436676
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
1-[[(4-carbamoylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451138
1-[[(3-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433937
1-[[(4-methoxyphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433087
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
1-[[(4-acetylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445330
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543071
2-[(4-iodophenyl)carbamoylamino]acetic acid
CID 43445581
1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936206
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid (CID 115440290) is 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)Nc1ccc(I)cc1.
What is the InChIKey of 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is TYSHRSGTVAANEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O4/c15-10-1-3-11(4-2-10)17-13(20)16-9-14(12(18)19)5-7-21-8-6-14/h1-4H,5-9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid?
4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 404.20 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).