N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine

C21H43F2N3O2 — CID 134488842

IUPACN-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(F)(F)COCCCCN1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C21H43F2N3O2/c1-19(2,3)24-17-21(22,23)18-27-15-8-7-9-25-10-12-26(13-11-25)14-16-28-20(4,5)6/h24H,7-18H2,1-6H3
InChIKeyZHQFBTZCMGGCRT-UHFFFAOYSA-N
MW407.59 g/mol
LogP3.24
Rot. Bonds12

About N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine

N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine (PubChem CID 134488842) has the molecular formula C21H43F2N3O2 and a molecular weight of 407.59 g/mol. Its IUPAC name is N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
PubChem CID134488842
Molecular FormulaC21H43F2N3O2
Molecular Weight407.59 g/mol
Exact Mass407.33
IUPAC NameN-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(F)(F)COCCCCN1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C21H43F2N3O2/c1-19(2,3)24-17-21(22,23)18-27-15-8-7-9-25-10-12-26(13-11-25)14-16-28-20(4,5)6/h24H,7-18H2,1-6H3
InChIKeyZHQFBTZCMGGCRT-UHFFFAOYSA-N
XLogP3.24
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine 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-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine (CID 134488842) is N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine is CC(C)(C)NCC(F)(F)COCCCCN1CCN(CCOC(C)(C)C)CC1.
What is the InChIKey of N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
The InChIKey is ZHQFBTZCMGGCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43F2N3O2/c1-19(2,3)24-17-21(22,23)18-27-15-8-7-9-25-10-12-26(13-11-25)14-16-28-20(4,5)6/h24H,7-18H2,1-6H3.
What are the key properties of N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine has a molecular weight of 407.59 g/mol, XLogP of 3.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 134488842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).