1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C15H19IN2O3 — CID 115436676

IUPAC1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)Nc1ccc(I)cc1
InChIInChI=1S/C15H19IN2O3/c16-11-4-6-12(7-5-11)18-14(21)17-10-15(13(19)20)8-2-1-3-9-15/h4-7H,1-3,8-10H2,(H,19,20)(H2,17,18,21)
InChIKeyQAWZQTIKDILFIW-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.45
Rot. Bonds4

About 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436676) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436676
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Name1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)Nc1ccc(I)cc1
InChIInChI=1S/C15H19IN2O3/c16-11-4-6-12(7-5-11)18-14(21)17-10-15(13(19)20)8-2-1-3-9-15/h4-7H,1-3,8-10H2,(H,19,20)(H2,17,18,21)
InChIKeyQAWZQTIKDILFIW-UHFFFAOYSA-N
XLogP3.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440290
1-[[(3-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433937
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
1-[[(4-methoxyphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433087
1-[[(4-acetylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445330
1-[(thiophen-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436981
1-[(pyridin-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436667
1-[[(4-carbamoylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451138
1-[[(2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433938
1-[[(4-chloro-3-fluorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434138
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-[[(6-methoxy-3-pyridinyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433896

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 115436676) is 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)Nc1ccc(I)cc1.
What is the InChIKey of 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QAWZQTIKDILFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c16-11-4-6-12(7-5-11)18-14(21)17-10-15(13(19)20)8-2-1-3-9-15/h4-7H,1-3,8-10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 402.23 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).