tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate

C15H20Cl2N2O3 — CID 9041875

IUPACtert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O3/c1-15(2,3)22-14(21)18-8-4-5-13(20)19-10-6-7-11(16)12(17)9-10/h6-7,9H,4-5,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyJJNZSMBGDYLFCU-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate

tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate (PubChem CID 9041875) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate
PubChem CID9041875
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Nametert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O3/c1-15(2,3)22-14(21)18-8-4-5-13(20)19-10-6-7-11(16)12(17)9-10/h6-7,9H,4-5,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyJJNZSMBGDYLFCU-UHFFFAOYSA-N
XLogP4.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate (CID 9041875) is tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate?
The InChIKey is JJNZSMBGDYLFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3/c1-15(2,3)22-14(21)18-8-4-5-13(20)19-10-6-7-11(16)12(17)9-10/h6-7,9H,4-5,8H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate?
tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate has a molecular weight of 347.24 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,4-dichloroanilino)-4-oxobutyl]carbamate is sourced from PubChem (CID 9041875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).