3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid

C16H20Cl2N2O3 — CID 118252157

IUPAC3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid
SMILESC#CCN(CCCNC(=O)O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H20Cl2N2O3/c1-2-8-20(9-3-7-19-16(21)22)10-4-11-23-15-6-5-13(17)12-14(15)18/h1,5-6,12,19H,3-4,7-11H2,(H,21,22)
InChIKeyDPVJKFMDFDFJSD-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.36
Rot. Bonds10

About 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid

3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid (PubChem CID 118252157) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid
PubChem CID118252157
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Name3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid
SMILESC#CCN(CCCNC(=O)O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H20Cl2N2O3/c1-2-8-20(9-3-7-19-16(21)22)10-4-11-23-15-6-5-13(17)12-14(15)18/h1,5-6,12,19H,3-4,7-11H2,(H,21,22)
InChIKeyDPVJKFMDFDFJSD-UHFFFAOYSA-N
XLogP3.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
CID 30600735
4-[3-(2,4-dichlorophenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673180
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
3-(2-amino-4-chlorophenoxy)propylcarbamic acid
CID 18449141
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
N-[2-(2,4-dichlorophenoxy)ethyl]prop-2-yn-1-amine
CID 60695100
N-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-5-nitrobenzamide
CID 60599919
2,4-dichloro-1-oct-7-ynoxybenzene
CID 126538407
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134095574

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid?
The IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid (CID 118252157) is 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid.
What is the SMILES notation for 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid?
The canonical SMILES for 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid is C#CCN(CCCNC(=O)O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid?
The InChIKey is DPVJKFMDFDFJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c1-2-8-20(9-3-7-19-16(21)22)10-4-11-23-15-6-5-13(17)12-14(15)18/h1,5-6,12,19H,3-4,7-11H2,(H,21,22).
What are the key properties of 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid?
3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid has a molecular weight of 359.25 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenoxy)propyl-prop-2-ynylamino]propylcarbamic acid is sourced from PubChem (CID 118252157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).