methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate

C27H29ClN2O3 — CID 86273797

IUPACmethyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CC2CCN(C)C2)c2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C27H29ClN2O3/c1-29-16-15-21(17-29)19-30(18-20-3-5-22(6-4-20)27(31)32-2)24-9-13-26(14-10-24)33-25-11-7-23(28)8-12-25/h3-14,21H,15-19H2,1-2H3
InChIKeyAAMBSKSXFWLVKK-UHFFFAOYSA-N
MW464.99 g/mol
LogP5.88
Rot. Bonds8

About methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate

methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate (PubChem CID 86273797) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate
PubChem CID86273797
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Namemethyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CC2CCN(C)C2)c2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C27H29ClN2O3/c1-29-16-15-21(17-29)19-30(18-20-3-5-22(6-4-20)27(31)32-2)24-9-13-26(14-10-24)33-25-11-7-23(28)8-12-25/h3-14,21H,15-19H2,1-2H3
InChIKeyAAMBSKSXFWLVKK-UHFFFAOYSA-N
XLogP5.88
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate (CID 86273797) is methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate is COC(=O)c1ccc(CN(CC2CCN(C)C2)c2ccc(Oc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate?
The InChIKey is AAMBSKSXFWLVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-29-16-15-21(17-29)19-30(18-20-3-5-22(6-4-20)27(31)32-2)24-9-13-26(14-10-24)33-25-11-7-23(28)8-12-25/h3-14,21H,15-19H2,1-2H3.
What are the key properties of methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate?
methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate has a molecular weight of 464.99 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]anilino]methyl]benzoate is sourced from PubChem (CID 86273797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).