N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide

C21H36N4O — CID 11559557

IUPACN'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
SMILESCC(C)CCOc1ccc(N/C(=N/CCCN)N2CCCCC2C)cc1
InChIInChI=1S/C21H36N4O/c1-17(2)12-16-26-20-10-8-19(9-11-20)24-21(23-14-6-13-22)25-15-5-4-7-18(25)3/h8-11,17-18H,4-7,12-16,22H2,1-3H3,(H,23,24)
InChIKeyXNJYFWOELOREEP-UHFFFAOYSA-N
MW360.55 g/mol
LogP4.10
Rot. Bonds8

About N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide

N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide (PubChem CID 11559557) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
PubChem CID11559557
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC NameN'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
SMILESCC(C)CCOc1ccc(N/C(=N/CCCN)N2CCCCC2C)cc1
InChIInChI=1S/C21H36N4O/c1-17(2)12-16-26-20-10-8-19(9-11-20)24-21(23-14-6-13-22)25-15-5-4-7-18(25)3/h8-11,17-18H,4-7,12-16,22H2,1-3H3,(H,23,24)
InChIKeyXNJYFWOELOREEP-UHFFFAOYSA-N
XLogP4.10
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.10
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)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide?
The IUPAC name of N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide (CID 11559557) is N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide is CC(C)CCOc1ccc(N/C(=N/CCCN)N2CCCCC2C)cc1.
What is the InChIKey of N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide?
The InChIKey is XNJYFWOELOREEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-17(2)12-16-26-20-10-8-19(9-11-20)24-21(23-14-6-13-22)25-15-5-4-7-18(25)3/h8-11,17-18H,4-7,12-16,22H2,1-3H3,(H,23,24).
What are the key properties of N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide?
N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide has a molecular weight of 360.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 11559557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).