3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate

C27H35ClN2O3 — CID 54152727

IUPAC3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate
SMILESCC(=O)OCCCN(C)Cc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H35ClN2O3/c1-20(31)33-18-4-17-29(2)19-21-5-7-22(8-6-21)23-11-15-26(16-12-23)30(3)27(32)24-9-13-25(28)14-10-24/h5-10,13-14,23,26H,4,11-12,15-19H2,1-3H3
InChIKeyOIWGXTHEUOWUQD-UHFFFAOYSA-N
MW471.04 g/mol
LogP5.52
Rot. Bonds9

About 3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate

3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate (PubChem CID 54152727) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is 3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate.

Molecular Properties

Compound Name3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate
PubChem CID54152727
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Name3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate
SMILESCC(=O)OCCCN(C)Cc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H35ClN2O3/c1-20(31)33-18-4-17-29(2)19-21-5-7-22(8-6-21)23-11-15-26(16-12-23)30(3)27(32)24-9-13-25(28)14-10-24/h5-10,13-14,23,26H,4,11-12,15-19H2,1-3H3
InChIKeyOIWGXTHEUOWUQD-UHFFFAOYSA-N
XLogP5.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]phenyl]methyl-methylamino]propyl acetate?
The IUPAC name of 3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate (CID 54152727) is 3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate.
What is the SMILES notation for 3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate?
The canonical SMILES for 3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate is CC(=O)OCCCN(C)Cc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate?
The InChIKey is OIWGXTHEUOWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O3/c1-20(31)33-18-4-17-29(2)19-21-5-7-22(8-6-21)23-11-15-26(16-12-23)30(3)27(32)24-9-13-25(28)14-10-24/h5-10,13-14,23,26H,4,11-12,15-19H2,1-3H3.
What are the key properties of 3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate?
3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate has a molecular weight of 471.04 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate is sourced from PubChem (CID 54152727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).