methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate

C14H18ClIN2O3 — CID 78890631

IUPACmethyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C14H18ClIN2O3/c1-21-13(19)5-3-2-4-8-17-14(20)18-12-7-6-10(16)9-11(12)15/h6-7,9H,2-5,8H2,1H3,(H2,17,18,20)
InChIKeyWZETWTXXWLFKEY-UHFFFAOYSA-N
MW424.67 g/mol
LogP3.80
Rot. Bonds7

About methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate

methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate (PubChem CID 78890631) has the molecular formula C14H18ClIN2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate
PubChem CID78890631
Molecular FormulaC14H18ClIN2O3
Molecular Weight424.67 g/mol
Exact Mass424.01
IUPAC Namemethyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C14H18ClIN2O3/c1-21-13(19)5-3-2-4-8-17-14(20)18-12-7-6-10(16)9-11(12)15/h6-7,9H,2-5,8H2,1H3,(H2,17,18,20)
InChIKeyWZETWTXXWLFKEY-UHFFFAOYSA-N
XLogP3.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
CID 75526025
7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309
methyl 6-[(4-fluoro-2-methoxyphenyl)carbamoylamino]hexanoate
CID 78890634
1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 4520797
1-(2-chloro-4-iodophenyl)-3-(2-sulfamoylethyl)urea
CID 112837932
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
1-(2-chloro-4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113224209
N-(2-chloro-4-iodophenyl)acetamide
CID 18434368
2-chloro-N-(2-chloro-4-iodophenyl)acetamide
CID 43701527
1-amino-3-(2-chloro-4-iodophenyl)urea
CID 107605938
methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate
CID 86914045
1-(2-chloro-4-iodophenyl)-3-propan-2-ylurea
CID 47202224

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate?
The IUPAC name of methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate (CID 78890631) is methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate.
What is the SMILES notation for methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate?
The canonical SMILES for methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate is COC(=O)CCCCCNC(=O)Nc1ccc(I)cc1Cl.
What is the InChIKey of methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate?
The InChIKey is WZETWTXXWLFKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O3/c1-21-13(19)5-3-2-4-8-17-14(20)18-12-7-6-10(16)9-11(12)15/h6-7,9H,2-5,8H2,1H3,(H2,17,18,20).
What are the key properties of methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate?
methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate has a molecular weight of 424.67 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate is sourced from PubChem (CID 78890631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).