3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate

C28H37ClN2O4 — CID 67810865

IUPAC3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate
SMILESCCOC(=O)OCCCc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)c(C)c1NC
InChIInChI=1S/C28H37ClN2O4/c1-5-34-28(33)35-18-6-7-21-12-17-25(19(2)26(21)30-3)20-10-15-24(16-11-20)31(4)27(32)22-8-13-23(29)14-9-22/h8-9,12-14,17,20,24,30H,5-7,10-11,15-16,18H2,1-4H3
InChIKeyFUPSMDXVAHZCMD-UHFFFAOYSA-N
MW501.07 g/mol
LogP6.59
Rot. Bonds9

About 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate

3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate (PubChem CID 67810865) has the molecular formula C28H37ClN2O4 and a molecular weight of 501.07 g/mol. Its IUPAC name is 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate.

Molecular Properties

Compound Name3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate
PubChem CID67810865
Molecular FormulaC28H37ClN2O4
Molecular Weight501.07 g/mol
Exact Mass500.24
IUPAC Name3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate
SMILESCCOC(=O)OCCCc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)c(C)c1NC
InChIInChI=1S/C28H37ClN2O4/c1-5-34-28(33)35-18-6-7-21-12-17-25(19(2)26(21)30-3)20-10-15-24(16-11-20)31(4)27(32)22-8-13-23(29)14-9-22/h8-9,12-14,17,20,24,30H,5-7,10-11,15-16,18H2,1-4H3
InChIKeyFUPSMDXVAHZCMD-UHFFFAOYSA-N
XLogP6.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate?
The IUPAC name of 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate (CID 67810865) is 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate.
What is the SMILES notation for 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate?
The canonical SMILES for 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate is CCOC(=O)OCCCc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)c(C)c1NC.
What is the InChIKey of 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate?
The InChIKey is FUPSMDXVAHZCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O4/c1-5-34-28(33)35-18-6-7-21-12-17-25(19(2)26(21)30-3)20-10-15-24(16-11-20)31(4)27(32)22-8-13-23(29)14-9-22/h8-9,12-14,17,20,24,30H,5-7,10-11,15-16,18H2,1-4H3.
What are the key properties of 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate?
3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate has a molecular weight of 501.07 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]-3-methyl-2-(methylamino)phenyl]propyl ethyl carbonate is sourced from PubChem (CID 67810865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).