N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C14H26F3N3O2 — CID 87038803

IUPACN-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)COCCNC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3O2/c1-12(2)10-22-9-4-18-13(21)20-6-3-5-19(7-8-20)11-14(15,16)17/h12H,3-11H2,1-2H3,(H,18,21)
InChIKeyLGWVNZLMXMMXGX-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.94
Rot. Bonds6

About N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87038803) has the molecular formula C14H26F3N3O2 and a molecular weight of 325.38 g/mol. Its IUPAC name is N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87038803
Molecular FormulaC14H26F3N3O2
Molecular Weight325.38 g/mol
Exact Mass325.20
IUPAC NameN-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)COCCNC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3O2/c1-12(2)10-22-9-4-18-13(21)20-6-3-5-19(7-8-20)11-14(15,16)17/h12H,3-11H2,1-2H3,(H,18,21)
InChIKeyLGWVNZLMXMMXGX-UHFFFAOYSA-N
XLogP1.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87038803) is N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(C)COCCNC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is LGWVNZLMXMMXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O2/c1-12(2)10-22-9-4-18-13(21)20-6-3-5-19(7-8-20)11-14(15,16)17/h12H,3-11H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 325.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropoxy)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87038803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).