methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate

C27H29ClN2O3 — CID 58149019

IUPACmethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H29ClN2O3/c1-4-30(27(32)29-17-20-8-6-5-7-9-20)18-23-12-19(2)10-11-25(23)22-13-21(14-24(28)16-22)15-26(31)33-3/h5-14,16H,4,15,17-18H2,1-3H3,(H,29,32)
InChIKeyCFWZDLRMAVGDNO-UHFFFAOYSA-N
MW464.99 g/mol
LogP5.76
Rot. Bonds8

About methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate

methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate (PubChem CID 58149019) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate
PubChem CID58149019
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Namemethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H29ClN2O3/c1-4-30(27(32)29-17-20-8-6-5-7-9-20)18-23-12-19(2)10-11-25(23)22-13-21(14-24(28)16-22)15-26(31)33-3/h5-14,16H,4,15,17-18H2,1-3H3,(H,29,32)
InChIKeyCFWZDLRMAVGDNO-UHFFFAOYSA-N
XLogP5.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate (CID 58149019) is methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate is CCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate?
The InChIKey is CFWZDLRMAVGDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-4-30(27(32)29-17-20-8-6-5-7-9-20)18-23-12-19(2)10-11-25(23)22-13-21(14-24(28)16-22)15-26(31)33-3/h5-14,16H,4,15,17-18H2,1-3H3,(H,29,32).
What are the key properties of methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate?
methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate has a molecular weight of 464.99 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate is sourced from PubChem (CID 58149019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).