N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide

C26H35N5O — CID 174525534

IUPACN-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide
SMILES[H]/N=C(/N(CC(C)(C)CN)c1ccc(OCc2ccc(C#N)cc2)cc1)N1CCCCC1C
InChIInChI=1S/C26H35N5O/c1-20-6-4-5-15-30(20)25(29)31(19-26(2,3)18-28)23-11-13-24(14-12-23)32-17-22-9-7-21(16-27)8-10-22/h7-14,20,29H,4-6,15,17-19,28H2,1-3H3/b29-25+
InChIKeyJWACPNMCJJTJGU-XLVZBRSZSA-N
MW433.60 g/mol
LogP4.74
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide

N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide (PubChem CID 174525534) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide
PubChem CID174525534
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide
SMILES[H]/N=C(/N(CC(C)(C)CN)c1ccc(OCc2ccc(C#N)cc2)cc1)N1CCCCC1C
InChIInChI=1S/C26H35N5O/c1-20-6-4-5-15-30(20)25(29)31(19-26(2,3)18-28)23-11-13-24(14-12-23)32-17-22-9-7-21(16-27)8-10-22/h7-14,20,29H,4-6,15,17-19,28H2,1-3H3/b29-25+
InChIKeyJWACPNMCJJTJGU-XLVZBRSZSA-N
XLogP4.74
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.74
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-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide (CID 174525534) is N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide is [H]/N=C(/N(CC(C)(C)CN)c1ccc(OCc2ccc(C#N)cc2)cc1)N1CCCCC1C.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide?
The InChIKey is JWACPNMCJJTJGU-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H35N5O/c1-20-6-4-5-15-30(20)25(29)31(19-26(2,3)18-28)23-11-13-24(14-12-23)32-17-22-9-7-21(16-27)8-10-22/h7-14,20,29H,4-6,15,17-19,28H2,1-3H3/b29-25+.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide?
N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide has a molecular weight of 433.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 174525534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).