4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid

C15H20Cl2N2O4 — CID 122013713

IUPAC4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid
SMILESCOCCC(NC(=O)NCCCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O4/c1-23-8-6-13(10-4-5-11(16)12(17)9-10)19-15(22)18-7-2-3-14(20)21/h4-5,9,13H,2-3,6-8H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyGHDOLGLBLZZZFV-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.23
Rot. Bonds9

About 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid

4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid (PubChem CID 122013713) has the molecular formula C15H20Cl2N2O4 and a molecular weight of 363.24 g/mol. Its IUPAC name is 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid
PubChem CID122013713
Molecular FormulaC15H20Cl2N2O4
Molecular Weight363.24 g/mol
Exact Mass362.08
IUPAC Name4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid
SMILESCOCCC(NC(=O)NCCCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O4/c1-23-8-6-13(10-4-5-11(16)12(17)9-10)19-15(22)18-7-2-3-14(20)21/h4-5,9,13H,2-3,6-8H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyGHDOLGLBLZZZFV-UHFFFAOYSA-N
XLogP3.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid
CID 122003514
4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid
CID 122034062
2-(3,4-dichlorophenyl)-2-(2-methoxyethylamino)ethanol
CID 62543484
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
5-(5-methoxypentylcarbamoylamino)hexanoic acid
CID 114131677
3-(4-methoxybutan-2-ylcarbamoylamino)propanoic acid
CID 64605721
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
CID 65048026
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid
CID 122012499

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid (CID 122013713) is 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid is COCCC(NC(=O)NCCCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid?
The InChIKey is GHDOLGLBLZZZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O4/c1-23-8-6-13(10-4-5-11(16)12(17)9-10)19-15(22)18-7-2-3-14(20)21/h4-5,9,13H,2-3,6-8H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid?
4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid has a molecular weight of 363.24 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122013713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).