1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine

C22H24N4O2 — CID 22260066

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine
SMILESc1cn(-c2ccc(NC3CCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1
InChIInChI=1S/C22H24N4O2/c1-2-19(24-18-4-6-20(7-5-18)26-11-9-23-15-26)14-25(10-1)13-17-3-8-21-22(12-17)28-16-27-21/h3-9,11-12,15,19,24H,1-2,10,13-14,16H2
InChIKeyKYDUFQIZMRXXFB-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.68
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine

1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine (PubChem CID 22260066) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine
PubChem CID22260066
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine
SMILESc1cn(-c2ccc(NC3CCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1
InChIInChI=1S/C22H24N4O2/c1-2-19(24-18-4-6-20(7-5-18)26-11-9-23-15-26)14-25(10-1)13-17-3-8-21-22(12-17)28-16-27-21/h3-9,11-12,15,19,24H,1-2,10,13-14,16H2
InChIKeyKYDUFQIZMRXXFB-UHFFFAOYSA-N
XLogP3.68
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine (CID 22260066) is 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine is c1cn(-c2ccc(NC3CCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine?
The InChIKey is KYDUFQIZMRXXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-2-19(24-18-4-6-20(7-5-18)26-11-9-23-15-26)14-25(10-1)13-17-3-8-21-22(12-17)28-16-27-21/h3-9,11-12,15,19,24H,1-2,10,13-14,16H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine?
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine has a molecular weight of 376.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-(4-imidazol-1-ylphenyl)piperidin-3-amine is sourced from PubChem (CID 22260066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).