4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide

C34H41N5O2 — CID 44532959

IUPAC4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide
SMILESCCOc1cc(C)ccc1N1CCN(CCN2CCC(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1
InChIInChI=1S/C34H41N5O2/c1-3-41-33-24-26(2)4-13-32(33)39-22-20-38(21-23-39)19-18-37-16-14-31(15-17-37)36-34(40)30-11-9-29(10-12-30)28-7-5-27(25-35)6-8-28/h4-13,24,31H,3,14-23H2,1-2H3,(H,36,40)
InChIKeyRRPRBBAXXUIYHP-UHFFFAOYSA-N
MW551.74 g/mol
LogP4.95
Rot. Bonds9

About 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide

4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide (PubChem CID 44532959) has the molecular formula C34H41N5O2 and a molecular weight of 551.74 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide
PubChem CID44532959
Molecular FormulaC34H41N5O2
Molecular Weight551.74 g/mol
Exact Mass551.33
IUPAC Name4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide
SMILESCCOc1cc(C)ccc1N1CCN(CCN2CCC(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1
InChIInChI=1S/C34H41N5O2/c1-3-41-33-24-26(2)4-13-32(33)39-22-20-38(21-23-39)19-18-37-16-14-31(15-17-37)36-34(40)30-11-9-29(10-12-30)28-7-5-27(25-35)6-8-28/h4-13,24,31H,3,14-23H2,1-2H3,(H,36,40)
InChIKeyRRPRBBAXXUIYHP-UHFFFAOYSA-N
XLogP4.95
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.74
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide (CID 44532959) is 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide is CCOc1cc(C)ccc1N1CCN(CCN2CCC(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide?
The InChIKey is RRPRBBAXXUIYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O2/c1-3-41-33-24-26(2)4-13-32(33)39-22-20-38(21-23-39)19-18-37-16-14-31(15-17-37)36-34(40)30-11-9-29(10-12-30)28-7-5-27(25-35)6-8-28/h4-13,24,31H,3,14-23H2,1-2H3,(H,36,40).
What are the key properties of 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide?
4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide has a molecular weight of 551.74 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[1-[2-[4-(2-ethoxy-4-methylphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 44532959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).