N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide

C31H48N4O — CID 68998344

IUPACN'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide
SMILESCC(C)CCCCOc1ccc(N/C(=N/CC(C)(C)CN)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H48N4O/c1-25(2)10-8-9-21-36-29-15-13-28(14-16-29)34-30(33-24-31(3,4)23-32)35-19-17-27(18-20-35)22-26-11-6-5-7-12-26/h5-7,11-16,25,27H,8-10,17-24,32H2,1-4H3,(H,33,34)
InChIKeyILJAUDNGKXDUKC-UHFFFAOYSA-N
MW492.75 g/mol
LogP6.60
Rot. Bonds12

About N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide

N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide (PubChem CID 68998344) has the molecular formula C31H48N4O and a molecular weight of 492.75 g/mol. Its IUPAC name is N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide
PubChem CID68998344
Molecular FormulaC31H48N4O
Molecular Weight492.75 g/mol
Exact Mass492.38
IUPAC NameN'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide
SMILESCC(C)CCCCOc1ccc(N/C(=N/CC(C)(C)CN)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H48N4O/c1-25(2)10-8-9-21-36-29-15-13-28(14-16-29)34-30(33-24-31(3,4)23-32)35-19-17-27(18-20-35)22-26-11-6-5-7-12-26/h5-7,11-16,25,27H,8-10,17-24,32H2,1-4H3,(H,33,34)
InChIKeyILJAUDNGKXDUKC-UHFFFAOYSA-N
XLogP6.60
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-[[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
N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide
CID 69003604
3-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111152458
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 124749146
2-(3-amino-2,2-dimethylpropyl)-1-cyclopentyl-3-phenylguanidine
CID 134111402
2-(4-benzylpiperidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22198150
2-(4-benzylpiperidin-1-yl)-N-(4-tert-butylphenyl)-2-oxoacetamide
CID 108507060

Frequently Asked Questions

What is the IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide?
The IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide (CID 68998344) is N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide is CC(C)CCCCOc1ccc(N/C(=N/CC(C)(C)CN)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide?
The InChIKey is ILJAUDNGKXDUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O/c1-25(2)10-8-9-21-36-29-15-13-28(14-16-29)34-30(33-24-31(3,4)23-32)35-19-17-27(18-20-35)22-26-11-6-5-7-12-26/h5-7,11-16,25,27H,8-10,17-24,32H2,1-4H3,(H,33,34).
What are the key properties of N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide?
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide has a molecular weight of 492.75 g/mol, XLogP of 6.60, 12 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-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 68998344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).