N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide

C24H31F3N4O2 — CID 174525821

IUPACN-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(C)C1)N(CCCN)c1ccc(OCc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C24H31F3N4O2/c1-18-5-3-13-30(16-18)23(29)31(14-4-12-28)20-8-10-21(11-9-20)32-17-19-6-2-7-22(15-19)33-24(25,26)27/h2,6-11,15,18,29H,3-5,12-14,16-17,28H2,1H3/b29-23+
InChIKeyIFKHVARFEOMBJR-BYNJWEBRSA-N
MW464.53 g/mol
LogP4.99
Rot. Bonds8

About N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide

N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide (PubChem CID 174525821) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
PubChem CID174525821
Molecular FormulaC24H31F3N4O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC NameN-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(C)C1)N(CCCN)c1ccc(OCc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C24H31F3N4O2/c1-18-5-3-13-30(16-18)23(29)31(14-4-12-28)20-8-10-21(11-9-20)32-17-19-6-2-7-22(15-19)33-24(25,26)27/h2,6-11,15,18,29H,3-5,12-14,16-17,28H2,1H3/b29-23+
InChIKeyIFKHVARFEOMBJR-BYNJWEBRSA-N
XLogP4.99
TPSA74.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.99
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide?
The IUPAC name of N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide (CID 174525821) is N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide is [H]/N=C(\N1CCCC(C)C1)N(CCCN)c1ccc(OCc2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide?
The InChIKey is IFKHVARFEOMBJR-BYNJWEBRSA-N. The full InChI is InChI=1S/C24H31F3N4O2/c1-18-5-3-13-30(16-18)23(29)31(14-4-12-28)20-8-10-21(11-9-20)32-17-19-6-2-7-22(15-19)33-24(25,26)27/h2,6-11,15,18,29H,3-5,12-14,16-17,28H2,1H3/b29-23+.
What are the key properties of N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide?
N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide has a molecular weight of 464.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 174525821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).