[3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate

C31H41N3O5S — CID 177009040

IUPAC[3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate
SMILESCCOC(COC(=O)NCC1CCCC(CNC=O)C1)CSCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C31H41N3O5S/c1-2-37-30(21-39-31(36)34-20-26-6-3-5-25(17-26)19-33-23-35)22-40-16-4-15-38-29-13-11-28(12-14-29)27-9-7-24(18-32)8-10-27/h7-14,23,25-26,30H,2-6,15-17,19-22H2,1H3,(H,33,35)(H,34,36)
InChIKeyZDVUQGCXRQQPRX-UHFFFAOYSA-N
MW567.75 g/mol
LogP5.41
Rot. Bonds17

About [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate

[3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate (PubChem CID 177009040) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name[3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate
PubChem CID177009040
Molecular FormulaC31H41N3O5S
Molecular Weight567.75 g/mol
Exact Mass567.28
IUPAC Name[3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate
SMILESCCOC(COC(=O)NCC1CCCC(CNC=O)C1)CSCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C31H41N3O5S/c1-2-37-30(21-39-31(36)34-20-26-6-3-5-25(17-26)19-33-23-35)22-40-16-4-15-38-29-13-11-28(12-14-29)27-9-7-24(18-32)8-10-27/h7-14,23,25-26,30H,2-6,15-17,19-22H2,1H3,(H,33,35)(H,34,36)
InChIKeyZDVUQGCXRQQPRX-UHFFFAOYSA-N
XLogP5.41
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate?
The IUPAC name of [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate (CID 177009040) is [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate is CCOC(COC(=O)NCC1CCCC(CNC=O)C1)CSCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate?
The InChIKey is ZDVUQGCXRQQPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5S/c1-2-37-30(21-39-31(36)34-20-26-6-3-5-25(17-26)19-33-23-35)22-40-16-4-15-38-29-13-11-28(12-14-29)27-9-7-24(18-32)8-10-27/h7-14,23,25-26,30H,2-6,15-17,19-22H2,1H3,(H,33,35)(H,34,36).
What are the key properties of [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate?
[3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate has a molecular weight of 567.75 g/mol, XLogP of 5.41, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 177009040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).