N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide

C27H40N4O — CID 69005389

IUPACN'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide
SMILESCCCCCOc1ccc(N/C(=N/CCCN)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H40N4O/c1-2-3-7-21-32-26-13-11-25(12-14-26)30-27(29-18-8-17-28)31-19-15-24(16-20-31)22-23-9-5-4-6-10-23/h4-6,9-14,24H,2-3,7-8,15-22,28H2,1H3,(H,29,30)
InChIKeySQORUWYNHUWIHA-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.33
Rot. Bonds11

About N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide

N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide (PubChem CID 69005389) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide
PubChem CID69005389
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC NameN'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide
SMILESCCCCCOc1ccc(N/C(=N/CCCN)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H40N4O/c1-2-3-7-21-32-26-13-11-25(12-14-26)30-27(29-18-8-17-28)31-19-15-24(16-20-31)22-23-9-5-4-6-10-23/h4-6,9-14,24H,2-3,7-8,15-22,28H2,1H3,(H,29,30)
InChIKeySQORUWYNHUWIHA-UHFFFAOYSA-N
XLogP5.33
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.33
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-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide
CID 69003604
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-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-(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-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000412
N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide
CID 69003565
N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
CID 11559557
2-(4-benzylpiperidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22198150
N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 3108313
N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide
CID 69001081

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide?
The IUPAC name of N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide (CID 69005389) is N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide.
What is the SMILES notation for N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide?
The canonical SMILES for N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide is CCCCCOc1ccc(N/C(=N/CCCN)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide?
The InChIKey is SQORUWYNHUWIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O/c1-2-3-7-21-32-26-13-11-25(12-14-26)30-27(29-18-8-17-28)31-19-15-24(16-20-31)22-23-9-5-4-6-10-23/h4-6,9-14,24H,2-3,7-8,15-22,28H2,1H3,(H,29,30).
What are the key properties of N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide?
N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide has a molecular weight of 436.64 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide is sourced from PubChem (CID 69005389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).