2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide

C21H25Cl3N2O — CID 2829847

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H25Cl3N2O/c1-20(2,3)19(27)25-18(21(22,23)24)26(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,25,27)
InChIKeyUSOJXADMFBVUAQ-UHFFFAOYSA-N
MW427.80 g/mol
LogP5.55
Rot. Bonds6

About 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide

2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide (PubChem CID 2829847) has the molecular formula C21H25Cl3N2O and a molecular weight of 427.80 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide
PubChem CID2829847
Molecular FormulaC21H25Cl3N2O
Molecular Weight427.80 g/mol
Exact Mass426.10
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H25Cl3N2O/c1-20(2,3)19(27)25-18(21(22,23)24)26(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,25,27)
InChIKeyUSOJXADMFBVUAQ-UHFFFAOYSA-N
XLogP5.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.80
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide (CID 2829847) is 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide is CC(C)(C)C(=O)NC(N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide?
The InChIKey is USOJXADMFBVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl3N2O/c1-20(2,3)19(27)25-18(21(22,23)24)26(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,25,27).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide has a molecular weight of 427.80 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide is sourced from PubChem (CID 2829847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).