1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol

C76H84ClN5O5 — CID 54291844

About 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol

1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol (PubChem CID 54291844) has the molecular formula C76H84ClN5O5 and a molecular weight of 1182.99 g/mol. Its IUPAC name is 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol.

Molecular Properties

• Compound Name: 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol
• PubChem CID: 54291844
• Molecular Formula: C76H84ClN5O5
• Molecular Weight: 1182.99 g/mol
• Exact Mass: 1181.62
• IUPAC Name: 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol
• SMILES: Cc1ccc2c(ccc3c4cc(C)ccc4n(Cc4ccc(OCCN5CCCCC5)cc4)c23)c1.ClCc1ccc(OCCN2CCCCC2)cc1.Oc1ccc2c(ccc3c4cc(O)ccc4n(Cc4ccc(OCCN5CCCCC5)cc4)c23)c1
• InChI: InChI=1S/C32H34N2O.C30H30N2O3.C14H20ClNO/c1-23-6-13-28-26(20-23)10-14-29-30-21-24(2)7-15-31(30)34(32(28)29)22-25-8-11-27(12-9-25)35-19-18-33-16-4-3-5-17-33;33-23-7-12-26-22(18-23)6-11-27-28-19-24(34)8-13-29(28)32(30(26)27)20-21-4-9-25(10-5-21)35-17-16-31-14-2-1-3-15-31;15-12-13-4-6-14(7-5-13)17-11-10-16-8-2-1-3-9-16/h6-15,20-21H,3-5,16-19,22H2,1-2H3;4-13,18-19,33-34H,1-3,14-17,20H2;4-7H,1-3,8-12H2
• InChIKey: RYBAHBUNDZHPNY-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 87.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.99
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol?

The IUPAC name of 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol (CID 54291844) is 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol.

What is the SMILES notation for 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol?

The canonical SMILES for 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol is Cc1ccc2c(ccc3c4cc(C)ccc4n(Cc4ccc(OCCN5CCCCC5)cc4)c23)c1.ClCc1ccc(OCCN2CCCCC2)cc1.Oc1ccc2c(ccc3c4cc(O)ccc4n(Cc4ccc(OCCN5CCCCC5)cc4)c23)c1.

What is the InChIKey of 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol?

The InChIKey is RYBAHBUNDZHPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O.C30H30N2O3.C14H20ClNO/c1-23-6-13-28-26(20-23)10-14-29-30-21-24(2)7-15-31(30)34(32(28)29)22-25-8-11-27(12-9-25)35-19-18-33-16-4-3-5-17-33;33-23-7-12-26-22(18-23)6-11-27-28-19-24(34)8-13-29(28)32(30(26)27)20-21-4-9-25(10-5-21)35-17-16-31-14-2-1-3-15-31;15-12-13-4-6-14(7-5-13)17-11-10-16-8-2-1-3-9-16/h6-15,20-21H,3-5,16-19,22H2,1-2H3;4-13,18-19,33-34H,1-3,14-17,20H2;4-7H,1-3,8-12H2.

What are the key properties of 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol?

1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol has a molecular weight of 1182.99 g/mol, XLogP of 17.04, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;3,8-dimethyl-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol is sourced from PubChem (CID 54291844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).