N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate

C49H55ClN4O9 — CID 176965713

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate (PubChem CID 176965713) has the molecular formula C49H55ClN4O9 and a molecular weight of 879.45 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate
• PubChem CID: 176965713
• Molecular Formula: C49H55ClN4O9
• Molecular Weight: 879.45 g/mol
• Exact Mass: 878.37
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate
• SMILES: CCc1c2c(nc3ccc(OC(=O)c4ccc(CC5(c6ccc(Cl)cc6)CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.NCCOCCOCCNC=O
• InChI: InChI=1S/C42H39ClN2O6.C7H16N2O3/c1-3-30-31-20-29(51-39(47)26-10-8-25(9-11-26)22-41(18-6-5-7-19-41)27-12-14-28(43)15-13-27)16-17-35(31)44-37-32(30)23-45-36(37)21-34-33(38(45)46)24-50-40(48)42(34,49)4-2;8-1-3-11-5-6-12-4-2-9-7-10/h8-17,20-21,49H,3-7,18-19,22-24H2,1-2H3;7H,1-6,8H2,(H,9,10)
• InChIKey: MLGACRJWCAVMSA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 181.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.45
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate (CID 176965713) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate is CCc1c2c(nc3ccc(OC(=O)c4ccc(CC5(c6ccc(Cl)cc6)CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.NCCOCCOCCNC=O.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate?

The InChIKey is MLGACRJWCAVMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39ClN2O6.C7H16N2O3/c1-3-30-31-20-29(51-39(47)26-10-8-25(9-11-26)22-41(18-6-5-7-19-41)27-12-14-28(43)15-13-27)16-17-35(31)44-37-32(30)23-45-36(37)21-34-33(38(45)46)24-50-40(48)42(34,49)4-2;8-1-3-11-5-6-12-4-2-9-7-10/h8-17,20-21,49H,3-7,18-19,22-24H2,1-2H3;7H,1-6,8H2,(H,9,10).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate has a molecular weight of 879.45 g/mol, XLogP of 6.68, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[1-(4-chlorophenyl)cyclohexyl]methyl]benzoate is sourced from PubChem (CID 176965713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).