ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate

C25H40ClNO4 — CID 156792009

IUPACethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate
SMILESCCOC(=O)c1ccc(OC(C)C(CC)N(CC)CC2CCC(OC)CC2)cc1CCl
InChIInChI=1S/C25H40ClNO4/c1-6-24(27(7-2)17-19-9-11-21(29-5)12-10-19)18(4)31-22-13-14-23(20(15-22)16-26)25(28)30-8-3/h13-15,18-19,21,24H,6-12,16-17H2,1-5H3
InChIKeyMXQNDASNGKICOZ-UHFFFAOYSA-N
MW454.05 g/mol
LogP5.68
Rot. Bonds12

About ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate

ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate (PubChem CID 156792009) has the molecular formula C25H40ClNO4 and a molecular weight of 454.05 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate
PubChem CID156792009
Molecular FormulaC25H40ClNO4
Molecular Weight454.05 g/mol
Exact Mass453.26
IUPAC Nameethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate
SMILESCCOC(=O)c1ccc(OC(C)C(CC)N(CC)CC2CCC(OC)CC2)cc1CCl
InChIInChI=1S/C25H40ClNO4/c1-6-24(27(7-2)17-19-9-11-21(29-5)12-10-19)18(4)31-22-13-14-23(20(15-22)16-26)25(28)30-8-3/h13-15,18-19,21,24H,6-12,16-17H2,1-5H3
InChIKeyMXQNDASNGKICOZ-UHFFFAOYSA-N
XLogP5.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.05
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate?
The IUPAC name of ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate (CID 156792009) is ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate is CCOC(=O)c1ccc(OC(C)C(CC)N(CC)CC2CCC(OC)CC2)cc1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate?
The InChIKey is MXQNDASNGKICOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClNO4/c1-6-24(27(7-2)17-19-9-11-21(29-5)12-10-19)18(4)31-22-13-14-23(20(15-22)16-26)25(28)30-8-3/h13-15,18-19,21,24H,6-12,16-17H2,1-5H3.
What are the key properties of ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate?
ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate has a molecular weight of 454.05 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate is sourced from PubChem (CID 156792009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).