3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid

C14H18Cl2N2O4 — CID 122018410

IUPAC3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCC(=O)O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O4/c1-9(22-10-3-4-11(15)12(16)7-10)8-18(2)14(21)17-6-5-13(19)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyKPUMIIRMHQSAKN-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.88
Rot. Bonds7

About 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid

3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 122018410) has the molecular formula C14H18Cl2N2O4 and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid
PubChem CID122018410
Molecular FormulaC14H18Cl2N2O4
Molecular Weight349.21 g/mol
Exact Mass348.06
IUPAC Name3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCC(=O)O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O4/c1-9(22-10-3-4-11(15)12(16)7-10)8-18(2)14(21)17-6-5-13(19)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyKPUMIIRMHQSAKN-UHFFFAOYSA-N
XLogP2.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
2-(3,4-dichlorophenoxy)-N-(3-methylbutyl)propanamide
CID 134038130
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
2-(3,4-dichlorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 78889646
3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
CID 122004324
2-(3,4-dichlorophenoxy)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119505468
3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
CID 56580420
2-(3,4-dichlorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119430309
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid
CID 60831758
4-(1-bromopropan-2-yloxy)-1,2-dichlorobenzene
CID 14773496
3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122018759

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid (CID 122018410) is 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NCCC(=O)O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is KPUMIIRMHQSAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O4/c1-9(22-10-3-4-11(15)12(16)7-10)8-18(2)14(21)17-6-5-13(19)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid?
3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 349.21 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).