N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide

C18H18ClN3O3 — CID 1247188

IUPACN-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H18ClN3O3/c19-14-3-1-2-4-15(14)21-7-9-22(10-8-21)18(23)20-13-5-6-16-17(11-13)25-12-24-16/h1-6,11H,7-10,12H2,(H,20,23)
InChIKeyBQVVNIVGDOBCGE-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.42
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide (PubChem CID 1247188) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide
PubChem CID1247188
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H18ClN3O3/c19-14-3-1-2-4-15(14)21-7-9-22(10-8-21)18(23)20-13-5-6-16-17(11-13)25-12-24-16/h1-6,11H,7-10,12H2,(H,20,23)
InChIKeyBQVVNIVGDOBCGE-UHFFFAOYSA-N
XLogP3.42
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide (CID 1247188) is N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide?
The InChIKey is BQVVNIVGDOBCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-14-3-1-2-4-15(14)21-7-9-22(10-8-21)18(23)20-13-5-6-16-17(11-13)25-12-24-16/h1-6,11H,7-10,12H2,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide has a molecular weight of 359.81 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 1247188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).