4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane

C31H46ClN3O3 — CID 144821859

About 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane

4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane (PubChem CID 144821859) has the molecular formula C31H46ClN3O3 and a molecular weight of 544.18 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane
• PubChem CID: 144821859
• Molecular Formula: C31H46ClN3O3
• Molecular Weight: 544.18 g/mol
• Exact Mass: 543.32
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane
• SMILES: CC.CC.CN(CC1=CNCC(C(C)(C)O)=C1)C(=O)c1ccc(CCNCC(O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H34ClN3O3.2C2H6/c1-27(2,34)23-14-20(15-30-16-23)18-31(3)26(33)22-6-4-19(5-7-22)12-13-29-17-25(32)21-8-10-24(28)11-9-21;2*1-2/h4-11,14-15,25,29-30,32,34H,12-13,16-18H2,1-3H3;2*1-2H3
• InChIKey: TVFCZWJFZFFWHB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.18
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane (CID 144821859) is 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane is CC.CC.CN(CC1=CNCC(C(C)(C)O)=C1)C(=O)c1ccc(CCNCC(O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane?

The InChIKey is TVFCZWJFZFFWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3.2C2H6/c1-27(2,34)23-14-20(15-30-16-23)18-31(3)26(33)22-6-4-19(5-7-22)12-13-29-17-25(32)21-8-10-24(28)11-9-21;2*1-2/h4-11,14-15,25,29-30,32,34H,12-13,16-18H2,1-3H3;2*1-2H3.

What are the key properties of 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane?

4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane has a molecular weight of 544.18 g/mol, XLogP of 5.51, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane is sourced from PubChem (CID 144821859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).