5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid

C13H16ClIN2O3 — CID 107628473

IUPAC5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C13H16ClIN2O3/c1-8(3-2-4-12(18)19)16-13(20)17-11-6-5-9(14)7-10(11)15/h5-8H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOVNFOOFAUDNAEP-UHFFFAOYSA-N
MW410.64 g/mol
LogP3.71
Rot. Bonds6

About 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid

5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid (PubChem CID 107628473) has the molecular formula C13H16ClIN2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid
PubChem CID107628473
Molecular FormulaC13H16ClIN2O3
Molecular Weight410.64 g/mol
Exact Mass409.99
IUPAC Name5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C13H16ClIN2O3/c1-8(3-2-4-12(18)19)16-13(20)17-11-6-5-9(14)7-10(11)15/h5-8H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOVNFOOFAUDNAEP-UHFFFAOYSA-N
XLogP3.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.71
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

3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107628313
5-(4-chloro-2-iodoanilino)-5-oxopentanoic acid
CID 104573932
N-(4-chloro-2-iodophenyl)-4-methylpentanamide
CID 103766832
5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107628334
(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107628559
5-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 82848077
2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107628619
5-[(3,4-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82854342
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882
5-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 82848581
2-chloro-N-(4-chloro-2-iodophenyl)propanamide
CID 103881715
5-[(2,6-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82848270

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid (CID 107628473) is 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid is CC(CCCC(=O)O)NC(=O)Nc1ccc(Cl)cc1I.
What is the InChIKey of 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid?
The InChIKey is OVNFOOFAUDNAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O3/c1-8(3-2-4-12(18)19)16-13(20)17-11-6-5-9(14)7-10(11)15/h5-8H,2-4H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid?
5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid has a molecular weight of 410.64 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107628473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).