N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide

C38H39Cl2N5O5 — CID 91241206

About N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide

N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide (PubChem CID 91241206) has the molecular formula C38H39Cl2N5O5 and a molecular weight of 716.67 g/mol. Its IUPAC name is N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
• PubChem CID: 91241206
• Molecular Formula: C38H39Cl2N5O5
• Molecular Weight: 716.67 g/mol
• Exact Mass: 715.23
• IUPAC Name: N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
• SMILES: Cc1cc(N2CCC(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)ccc1Oc1ncccc1NC(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C38H39Cl2N5O5/c1-25-19-29(6-9-33(25)50-38-32(3-2-12-41-38)42-37(47)28-5-7-30(39)31(40)22-28)44-13-10-26(11-14-44)21-36(46)45-17-15-43(16-18-45)23-27-4-8-34-35(20-27)49-24-48-34/h2-9,12,19-20,22,26H,10-11,13-18,21,23-24H2,1H3,(H,42,47)
• InChIKey: YXTAIQWDIQKSAW-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.67
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?

The IUPAC name of N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide (CID 91241206) is N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide.

What is the SMILES notation for N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?

The canonical SMILES for N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide is Cc1cc(N2CCC(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)ccc1Oc1ncccc1NC(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?

The InChIKey is YXTAIQWDIQKSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2N5O5/c1-25-19-29(6-9-33(25)50-38-32(3-2-12-41-38)42-37(47)28-5-7-30(39)31(40)22-28)44-13-10-26(11-14-44)21-36(46)45-17-15-43(16-18-45)23-27-4-8-34-35(20-27)49-24-48-34/h2-9,12,19-20,22,26H,10-11,13-18,21,23-24H2,1H3,(H,42,47).

What are the key properties of N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?

N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide has a molecular weight of 716.67 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 91241206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).