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

C32H48N4O — CID 69003801

IUPACN'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide
SMILESCC(C)(CN)C/N=C(/Nc1ccc(OCCC2CCCCC2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H48N4O/c1-32(2,24-33)25-34-31(36-20-17-28(18-21-36)23-27-11-7-4-8-12-27)35-29-13-15-30(16-14-29)37-22-19-26-9-5-3-6-10-26/h4,7-8,11-16,26,28H,3,5-6,9-10,17-25,33H2,1-2H3,(H,34,35)
InChIKeyUHCDFIIVAXOWIL-UHFFFAOYSA-N
MW504.76 g/mol
LogP6.74
Rot. Bonds10

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

N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide (PubChem CID 69003801) has the molecular formula C32H48N4O and a molecular weight of 504.76 g/mol. Its IUPAC name is N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide
PubChem CID69003801
Molecular FormulaC32H48N4O
Molecular Weight504.76 g/mol
Exact Mass504.38
IUPAC NameN'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide
SMILESCC(C)(CN)C/N=C(/Nc1ccc(OCCC2CCCCC2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H48N4O/c1-32(2,24-33)25-34-31(36-20-17-28(18-21-36)23-27-11-7-4-8-12-27)35-29-13-15-30(16-14-29)37-22-19-26-9-5-3-6-10-26/h4,7-8,11-16,26,28H,3,5-6,9-10,17-25,33H2,1-2H3,(H,34,35)
InChIKeyUHCDFIIVAXOWIL-UHFFFAOYSA-N
XLogP6.74
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide with MolForge

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Related Compounds

N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide
CID 68998344
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
CID 69003243
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'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000489
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802002
2-(3-amino-2,2-dimethylpropyl)-1-cyclopentyl-3-phenylguanidine
CID 134111402
N-[4-(2-cyclohexylethoxy)phenyl]-2-(2-methylphenyl)acetamide
CID 26163422
3-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111152458
N-[4-(2-cyclohexylethoxy)phenyl]propanamide
CID 17137644
3-[4-(2-cyclohexylethoxy)phenyl]-1-methoxy-1-methylurea
CID 23275933

Frequently Asked Questions

What is the IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide?
The IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide (CID 69003801) is N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide is CC(C)(CN)C/N=C(/Nc1ccc(OCCC2CCCCC2)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide?
The InChIKey is UHCDFIIVAXOWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O/c1-32(2,24-33)25-34-31(36-20-17-28(18-21-36)23-27-11-7-4-8-12-27)35-29-13-15-30(16-14-29)37-22-19-26-9-5-3-6-10-26/h4,7-8,11-16,26,28H,3,5-6,9-10,17-25,33H2,1-2H3,(H,34,35).
What are the key properties of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide?
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide has a molecular weight of 504.76 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 69003801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).