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

C19H20ClN3O3 — CID 1070815

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20ClN3O3/c20-15-3-1-2-4-16(15)21-19(24)23-9-7-22(8-10-23)12-14-5-6-17-18(11-14)26-13-25-17/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeySZFZEZAJFNQWSW-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.42
Rot. Bonds3

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

4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide (PubChem CID 1070815) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
PubChem CID1070815
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20ClN3O3/c20-15-3-1-2-4-16(15)21-19(24)23-9-7-22(8-10-23)12-14-5-6-17-18(11-14)26-13-25-17/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeySZFZEZAJFNQWSW-UHFFFAOYSA-N
XLogP3.42
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.42
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-(2-chlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide (CID 1070815) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide is O=C(Nc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide?
The InChIKey is SZFZEZAJFNQWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-15-3-1-2-4-16(15)21-19(24)23-9-7-22(8-10-23)12-14-5-6-17-18(11-14)26-13-25-17/h1-6,11H,7-10,12-13H2,(H,21,24).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 3.42, 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-(2-chlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 1070815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).