N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide

C13H15Cl3N2O3 — CID 57472173

IUPACN-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)NC=O
InChIInChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)
InChIKeyRHDVQZWCBQXOJW-UHFFFAOYSA-N
MW353.63 g/mol
LogP3.60
Rot. Bonds7

About N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide

N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide (PubChem CID 57472173) has the molecular formula C13H15Cl3N2O3 and a molecular weight of 353.63 g/mol. Its IUPAC name is N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide
PubChem CID57472173
Molecular FormulaC13H15Cl3N2O3
Molecular Weight353.63 g/mol
Exact Mass352.01
IUPAC NameN-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)NC=O
InChIInChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)
InChIKeyRHDVQZWCBQXOJW-UHFFFAOYSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide?
The IUPAC name of N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide (CID 57472173) is N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide.
What is the SMILES notation for N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide?
The canonical SMILES for N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)NC=O.
What is the InChIKey of N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide?
The InChIKey is RHDVQZWCBQXOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20).
What are the key properties of N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide?
N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide has a molecular weight of 353.63 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide is sourced from PubChem (CID 57472173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).