N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide

C20H31F3N4O — CID 174511609

IUPACN-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCC(C)CC1)N(CCCN)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C20H31F3N4O/c1-16-8-13-26(14-9-16)19(25)27(12-3-11-24)17-4-6-18(7-5-17)28-15-2-10-20(21,22)23/h4-7,16,25H,2-3,8-15,24H2,1H3/b25-19+
InChIKeyUTCAGMXCPZPGMA-NCELDCMTSA-N
MW400.49 g/mol
LogP4.23
Rot. Bonds8

About N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide

N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide (PubChem CID 174511609) has the molecular formula C20H31F3N4O and a molecular weight of 400.49 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide
PubChem CID174511609
Molecular FormulaC20H31F3N4O
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC NameN-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCC(C)CC1)N(CCCN)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C20H31F3N4O/c1-16-8-13-26(14-9-16)19(25)27(12-3-11-24)17-4-6-18(7-5-17)28-15-2-10-20(21,22)23/h4-7,16,25H,2-3,8-15,24H2,1H3/b25-19+
InChIKeyUTCAGMXCPZPGMA-NCELDCMTSA-N
XLogP4.23
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide?
The IUPAC name of N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide (CID 174511609) is N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide is [H]/N=C(\N1CCC(C)CC1)N(CCCN)c1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide?
The InChIKey is UTCAGMXCPZPGMA-NCELDCMTSA-N. The full InChI is InChI=1S/C20H31F3N4O/c1-16-8-13-26(14-9-16)19(25)27(12-3-11-24)17-4-6-18(7-5-17)28-15-2-10-20(21,22)23/h4-7,16,25H,2-3,8-15,24H2,1H3/b25-19+.
What are the key properties of N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide?
N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide has a molecular weight of 400.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-methyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 174511609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).