N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide

C26H46N4O — CID 69003604

IUPACN'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide
SMILESCCCCCCCCCCOc1ccc(N/C(=N/CCCN)N2CCC(C)CC2)cc1
InChIInChI=1S/C26H46N4O/c1-3-4-5-6-7-8-9-10-22-31-25-14-12-24(13-15-25)29-26(28-19-11-18-27)30-20-16-23(2)17-21-30/h12-15,23H,3-11,16-22,27H2,1-2H3,(H,28,29)
InChIKeyXXLJXEWJJQZBMJ-UHFFFAOYSA-N
MW430.68 g/mol
LogP6.05
Rot. Bonds14

About N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide

N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide (PubChem CID 69003604) has the molecular formula C26H46N4O and a molecular weight of 430.68 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide
PubChem CID69003604
Molecular FormulaC26H46N4O
Molecular Weight430.68 g/mol
Exact Mass430.37
IUPAC NameN'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide
SMILESCCCCCCCCCCOc1ccc(N/C(=N/CCCN)N2CCC(C)CC2)cc1
InChIInChI=1S/C26H46N4O/c1-3-4-5-6-7-8-9-10-22-31-25-14-12-24(13-15-25)29-26(28-19-11-18-27)30-20-16-23(2)17-21-30/h12-15,23H,3-11,16-22,27H2,1-2H3,(H,28,29)
InChIKeyXXLJXEWJJQZBMJ-UHFFFAOYSA-N
XLogP6.05
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.05
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)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide
CID 69005389
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
N-[4-(2-aminoethoxy)phenyl]-4-methylpiperidine-1-carboxamide
CID 79160192
N-(4-heptoxyphenyl)-2-[4-(4-methylpiperidine-1-carbonyl)anilino]acetamide
CID 54830572
N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87650171
1-acetyl-N-(4-hexoxyphenyl)piperidine-4-carboxamide
CID 108792203
N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000489
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
2-(4-hexoxyanilino)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54820582
N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 3108313

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide (CID 69003604) is N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide is CCCCCCCCCCOc1ccc(N/C(=N/CCCN)N2CCC(C)CC2)cc1.
What is the InChIKey of N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide?
The InChIKey is XXLJXEWJJQZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O/c1-3-4-5-6-7-8-9-10-22-31-25-14-12-24(13-15-25)29-26(28-19-11-18-27)30-20-16-23(2)17-21-30/h12-15,23H,3-11,16-22,27H2,1-2H3,(H,28,29).
What are the key properties of N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide?
N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide has a molecular weight of 430.68 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 69003604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).