N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide

C32H39F3N4O2 — CID 69003243

IUPACN'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
SMILESCC(C)(CN)C/N=C(/Nc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H39F3N4O2/c1-31(2,22-36)23-37-30(39-18-16-25(17-19-39)20-24-6-4-3-5-7-24)38-27-10-14-28(15-11-27)40-21-26-8-12-29(13-9-26)41-32(33,34)35/h3-15,25H,16-23,36H2,1-2H3,(H,37,38)
InChIKeyQCJADLISWBPMJQ-UHFFFAOYSA-N
MW568.68 g/mol
LogP6.87
Rot. Bonds10

About N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide

N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide (PubChem CID 69003243) has the molecular formula C32H39F3N4O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
PubChem CID69003243
Molecular FormulaC32H39F3N4O2
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC NameN'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
SMILESCC(C)(CN)C/N=C(/Nc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H39F3N4O2/c1-31(2,22-36)23-37-30(39-18-16-25(17-19-39)20-24-6-4-3-5-7-24)38-27-10-14-28(15-11-27)40-21-26-8-12-29(13-9-26)41-32(33,34)35/h3-15,25H,16-23,36H2,1-2H3,(H,37,38)
InChIKeyQCJADLISWBPMJQ-UHFFFAOYSA-N
XLogP6.87
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide
CID 69003801
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide
CID 68998344
N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000489
N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide
CID 69005389
N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87650171
N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
CID 134108610
N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 175247974
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132
2-(3-amino-2,2-dimethylpropyl)-1-cyclopentyl-3-phenylguanidine
CID 134111402
2-methyl-N-(4-phenylmethoxyphenyl)piperidine-1-carboxamide
CID 3853600
3-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111152458

Frequently Asked Questions

What is the IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide?
The IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide (CID 69003243) is N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide is CC(C)(CN)C/N=C(/Nc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide?
The InChIKey is QCJADLISWBPMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O2/c1-31(2,22-36)23-37-30(39-18-16-25(17-19-39)20-24-6-4-3-5-7-24)38-27-10-14-28(15-11-27)40-21-26-8-12-29(13-9-26)41-32(33,34)35/h3-15,25H,16-23,36H2,1-2H3,(H,37,38).
What are the key properties of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide?
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide has a molecular weight of 568.68 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 69003243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).