N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide

C32H30ClN5O4 — CID 46001881

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccccc4Cl)nn3)CC2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H30ClN5O4/c1-22-6-9-24(10-7-22)32(40)38(19-23-8-12-28-29(18-23)42-21-41-28)20-31(39)37-16-14-36(15-17-37)30-13-11-27(34-35-30)25-4-2-3-5-26(25)33/h2-13,18H,14-17,19-21H2,1H3
InChIKeyNDCYAWRCQQOJPX-UHFFFAOYSA-N
MW584.08 g/mol
LogP4.83
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 46001881) has the molecular formula C32H30ClN5O4 and a molecular weight of 584.08 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
PubChem CID46001881
Molecular FormulaC32H30ClN5O4
Molecular Weight584.08 g/mol
Exact Mass583.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccccc4Cl)nn3)CC2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H30ClN5O4/c1-22-6-9-24(10-7-22)32(40)38(19-23-8-12-28-29(18-23)42-21-41-28)20-31(39)37-16-14-36(15-17-37)30-13-11-27(34-35-30)25-4-2-3-5-26(25)33/h2-13,18H,14-17,19-21H2,1H3
InChIKeyNDCYAWRCQQOJPX-UHFFFAOYSA-N
XLogP4.83
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.08
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide (CID 46001881) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccccc4Cl)nn3)CC2)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is NDCYAWRCQQOJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O4/c1-22-6-9-24(10-7-22)32(40)38(19-23-8-12-28-29(18-23)42-21-41-28)20-31(39)37-16-14-36(15-17-37)30-13-11-27(34-35-30)25-4-2-3-5-26(25)33/h2-13,18H,14-17,19-21H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 584.08 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 46001881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).