4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide

C19H21N3O3 — CID 675027

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21N3O3/c23-19(20-16-4-2-1-3-5-16)22-10-8-21(9-11-22)13-15-6-7-17-18(12-15)25-14-24-17/h1-7,12H,8-11,13-14H2,(H,20,23)
InChIKeyMFGAZEXFQHHYLA-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.77
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide (PubChem CID 675027) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
PubChem CID675027
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21N3O3/c23-19(20-16-4-2-1-3-5-16)22-10-8-21(9-11-22)13-15-6-7-17-18(12-15)25-14-24-17/h1-7,12H,8-11,13-14H2,(H,20,23)
InChIKeyMFGAZEXFQHHYLA-UHFFFAOYSA-N
XLogP2.77
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide (CID 675027) is 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide?
The InChIKey is MFGAZEXFQHHYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(20-16-4-2-1-3-5-16)22-10-8-21(9-11-22)13-15-6-7-17-18(12-15)25-14-24-17/h1-7,12H,8-11,13-14H2,(H,20,23).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 675027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).