1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine

C23H27N5O2 — CID 164640177

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine
SMILESc1ccc([C@H](CCn2cncn2)NC2CCN(c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-2-4-18(5-3-1)21(10-13-28-16-24-15-25-28)26-19-8-11-27(12-9-19)20-6-7-22-23(14-20)30-17-29-22/h1-7,14-16,19,21,26H,8-13,17H2/t21-/m0/s1
InChIKeyLTNROCGSRJLLOP-NRFANRHFSA-N
MW405.50 g/mol
LogP3.40
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine

1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine (PubChem CID 164640177) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine
PubChem CID164640177
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine
SMILESc1ccc([C@H](CCn2cncn2)NC2CCN(c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-2-4-18(5-3-1)21(10-13-28-16-24-15-25-28)26-19-8-11-27(12-9-19)20-6-7-22-23(14-20)30-17-29-22/h1-7,14-16,19,21,26H,8-13,17H2/t21-/m0/s1
InChIKeyLTNROCGSRJLLOP-NRFANRHFSA-N
XLogP3.40
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine (CID 164640177) is 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine is c1ccc([C@H](CCn2cncn2)NC2CCN(c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine?
The InChIKey is LTNROCGSRJLLOP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-2-4-18(5-3-1)21(10-13-28-16-24-15-25-28)26-19-8-11-27(12-9-19)20-6-7-22-23(14-20)30-17-29-22/h1-7,14-16,19,21,26H,8-13,17H2/t21-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine?
1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine has a molecular weight of 405.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine is sourced from PubChem (CID 164640177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).