N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide

C21H36N4O — CID 175250986

IUPACN-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(C)C1)N(CC(C)(C)CN)c1ccc(OCCC)cc1
InChIInChI=1S/C21H36N4O/c1-5-13-26-19-10-8-18(9-11-19)25(16-21(3,4)15-22)20(23)24-12-6-7-17(2)14-24/h8-11,17,23H,5-7,12-16,22H2,1-4H3/b23-20+
InChIKeyRHZYFFNVDGLMOR-BSYVCWPDSA-N
MW360.55 g/mol
LogP3.93
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide

N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide (PubChem CID 175250986) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide
PubChem CID175250986
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(C)C1)N(CC(C)(C)CN)c1ccc(OCCC)cc1
InChIInChI=1S/C21H36N4O/c1-5-13-26-19-10-8-18(9-11-19)25(16-21(3,4)15-22)20(23)24-12-6-7-17(2)14-24/h8-11,17,23H,5-7,12-16,22H2,1-4H3/b23-20+
InChIKeyRHZYFFNVDGLMOR-BSYVCWPDSA-N
XLogP3.93
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide (CID 175250986) is N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide is [H]/N=C(\N1CCCC(C)C1)N(CC(C)(C)CN)c1ccc(OCCC)cc1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide?
The InChIKey is RHZYFFNVDGLMOR-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H36N4O/c1-5-13-26-19-10-8-18(9-11-19)25(16-21(3,4)15-22)20(23)24-12-6-7-17(2)14-24/h8-11,17,23H,5-7,12-16,22H2,1-4H3/b23-20+.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide?
N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide has a molecular weight of 360.55 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide is sourced from PubChem (CID 175250986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).