N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine

C27H38N2O — CID 56668953

IUPACN-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine
SMILESc1ccc(CNC2CCC(c3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C27H38N2O/c1-3-8-23(9-4-1)22-28-26-14-10-24(11-15-26)25-12-16-27(17-13-25)30-21-7-20-29-18-5-2-6-19-29/h1,3-4,8-9,12-13,16-17,24,26,28H,2,5-7,10-11,14-15,18-22H2
InChIKeyMYSZKGRXICYNIZ-UHFFFAOYSA-N
MW406.61 g/mol
LogP5.76
Rot. Bonds9

About N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine

N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine (PubChem CID 56668953) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine
PubChem CID56668953
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC NameN-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine
SMILESc1ccc(CNC2CCC(c3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C27H38N2O/c1-3-8-23(9-4-1)22-28-26-14-10-24(11-15-26)25-12-16-27(17-13-25)30-21-7-20-29-18-5-2-6-19-29/h1,3-4,8-9,12-13,16-17,24,26,28H,2,5-7,10-11,14-15,18-22H2
InChIKeyMYSZKGRXICYNIZ-UHFFFAOYSA-N
XLogP5.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine?
The IUPAC name of N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine (CID 56668953) is N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine.
What is the SMILES notation for N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine?
The canonical SMILES for N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine is c1ccc(CNC2CCC(c3ccc(OCCCN4CCCCC4)cc3)CC2)cc1.
What is the InChIKey of N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine?
The InChIKey is MYSZKGRXICYNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O/c1-3-8-23(9-4-1)22-28-26-14-10-24(11-15-26)25-12-16-27(17-13-25)30-21-7-20-29-18-5-2-6-19-29/h1,3-4,8-9,12-13,16-17,24,26,28H,2,5-7,10-11,14-15,18-22H2.
What are the key properties of N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine?
N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine has a molecular weight of 406.61 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 56668953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).