N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide

C23H40N4O — CID 175250889

IUPACN-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(C)C1)N(CC(C)(C)CN)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C23H40N4O/c1-18(2)12-14-28-21-10-8-20(9-11-21)27(17-23(4,5)16-24)22(25)26-13-6-7-19(3)15-26/h8-11,18-19,25H,6-7,12-17,24H2,1-5H3/b25-22+
InChIKeyNRMIFGQKQXEDAG-YYDJUVGSSA-N
MW388.60 g/mol
LogP4.57
Rot. Bonds8

About N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide

N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide (PubChem CID 175250889) has the molecular formula C23H40N4O and a molecular weight of 388.60 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
PubChem CID175250889
Molecular FormulaC23H40N4O
Molecular Weight388.60 g/mol
Exact Mass388.32
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(C)C1)N(CC(C)(C)CN)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C23H40N4O/c1-18(2)12-14-28-21-10-8-20(9-11-21)27(17-23(4,5)16-24)22(25)26-13-6-7-19(3)15-26/h8-11,18-19,25H,6-7,12-17,24H2,1-5H3/b25-22+
InChIKeyNRMIFGQKQXEDAG-YYDJUVGSSA-N
XLogP4.57
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.57
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-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide (CID 175250889) is N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide is [H]/N=C(\N1CCCC(C)C1)N(CC(C)(C)CN)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide?
The InChIKey is NRMIFGQKQXEDAG-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H40N4O/c1-18(2)12-14-28-21-10-8-20(9-11-21)27(17-23(4,5)16-24)22(25)26-13-6-7-19(3)15-26/h8-11,18-19,25H,6-7,12-17,24H2,1-5H3/b25-22+.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide?
N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide has a molecular weight of 388.60 g/mol, XLogP of 4.57, 8 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-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 175250889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).