N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C26H27N3O3 — CID 11318734

IUPACN-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27N3O3/c30-26(23-7-8-24-25(15-23)32-18-31-24)28-16-19-3-1-5-21(13-19)22-6-2-4-20(14-22)17-29-11-9-27-10-12-29/h1-8,13-15,27H,9-12,16-18H2,(H,28,30)
InChIKeyWQMYHVQXLJIIHO-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.42
Rot. Bonds6

About N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 11318734) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID11318734
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC NameN-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27N3O3/c30-26(23-7-8-24-25(15-23)32-18-31-24)28-16-19-3-1-5-21(13-19)22-6-2-4-20(14-22)17-29-11-9-27-10-12-29/h1-8,13-15,27H,9-12,16-18H2,(H,28,30)
InChIKeyWQMYHVQXLJIIHO-UHFFFAOYSA-N
XLogP3.42
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 11318734) is N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WQMYHVQXLJIIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-26(23-7-8-24-25(15-23)32-18-31-24)28-16-19-3-1-5-21(13-19)22-6-2-4-20(14-22)17-29-11-9-27-10-12-29/h1-8,13-15,27H,9-12,16-18H2,(H,28,30).
What are the key properties of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11318734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).