N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine

C28H36N2 — CID 18389509

IUPACN-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine
SMILESC1=C[C@H]2C[C@H]1C[C@H]2CN1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2/c1-3-7-23(8-4-1)13-18-30(21-24-9-5-2-6-10-24)28-14-16-29(17-15-28)22-27-20-25-11-12-26(27)19-25/h1-12,25-28H,13-22H2/t25-,26-,27-/m0/s1
InChIKeyHRDKAWLNZHWKTJ-QKDODKLFSA-N
MW400.61 g/mol
LogP5.41
Rot. Bonds8

About N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine

N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine (PubChem CID 18389509) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine
PubChem CID18389509
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC NameN-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine
SMILESC1=C[C@H]2C[C@H]1C[C@H]2CN1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2/c1-3-7-23(8-4-1)13-18-30(21-24-9-5-2-6-10-24)28-14-16-29(17-15-28)22-27-20-25-11-12-26(27)19-25/h1-12,25-28H,13-22H2/t25-,26-,27-/m0/s1
InChIKeyHRDKAWLNZHWKTJ-QKDODKLFSA-N
XLogP5.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine?
The IUPAC name of N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine (CID 18389509) is N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine.
What is the SMILES notation for N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine?
The canonical SMILES for N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine is C1=C[C@H]2C[C@H]1C[C@H]2CN1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine?
The InChIKey is HRDKAWLNZHWKTJ-QKDODKLFSA-N. The full InChI is InChI=1S/C28H36N2/c1-3-7-23(8-4-1)13-18-30(21-24-9-5-2-6-10-24)28-14-16-29(17-15-28)22-27-20-25-11-12-26(27)19-25/h1-12,25-28H,13-22H2/t25-,26-,27-/m0/s1.
What are the key properties of N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine?
N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine has a molecular weight of 400.61 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-phenylethyl)piperidin-4-amine is sourced from PubChem (CID 18389509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).