4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid

C13H17ClN2O4 — CID 108879787

IUPAC4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCCC(=O)O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O4/c1-9(20-11-6-4-10(14)5-7-11)16-13(19)15-8-2-3-12(17)18/h4-7,9H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyHCXOGZVWFIDZFP-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.23
Rot. Bonds7

About 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid

4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 108879787) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
PubChem CID108879787
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCCC(=O)O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O4/c1-9(20-11-6-4-10(14)5-7-11)16-13(19)15-8-2-3-12(17)18/h4-7,9H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyHCXOGZVWFIDZFP-UHFFFAOYSA-N
XLogP2.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108879890
1-[1-(4-chlorophenoxy)ethyl]-3-(2-phenylethyl)urea
CID 108879758
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
CID 43238400
3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
CID 122004324
1-(3-methoxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880508
ethyl 2-[1-(4-chlorophenoxy)ethylcarbamoylamino]acetate
CID 108880029
4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid
CID 122004038
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
CID 122014118
5-[2-(4-chlorophenyl)ethylcarbamoylamino]hexanoic acid
CID 82847209
1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea
CID 108880036
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid (CID 108879787) is 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid is CC(NC(=O)NCCCC(=O)O)Oc1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is HCXOGZVWFIDZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-9(20-11-6-4-10(14)5-7-11)16-13(19)15-8-2-3-12(17)18/h4-7,9H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid?
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 108879787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).