methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate

C36H40N2O3 — CID 70280588

IUPACmethyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccc(-c3ccccc3Cc3ccc(OCCN4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C36H40N2O3/c1-40-36(39)32-16-10-30(11-17-32)27-37-21-20-28-8-14-31(15-9-28)35-7-3-2-6-33(35)26-29-12-18-34(19-13-29)41-25-24-38-22-4-5-23-38/h2-3,6-19,37H,4-5,20-27H2,1H3
InChIKeyAMCMBIKVEFSVIU-UHFFFAOYSA-N
MW548.73 g/mol
LogP6.54
Rot. Bonds13

About methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate

methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate (PubChem CID 70280588) has the molecular formula C36H40N2O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate
PubChem CID70280588
Molecular FormulaC36H40N2O3
Molecular Weight548.73 g/mol
Exact Mass548.30
IUPAC Namemethyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccc(-c3ccccc3Cc3ccc(OCCN4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C36H40N2O3/c1-40-36(39)32-16-10-30(11-17-32)27-37-21-20-28-8-14-31(15-9-28)35-7-3-2-6-33(35)26-29-12-18-34(19-13-29)41-25-24-38-22-4-5-23-38/h2-3,6-19,37H,4-5,20-27H2,1H3
InChIKeyAMCMBIKVEFSVIU-UHFFFAOYSA-N
XLogP6.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate
CID 70195066
N-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]-1,2-oxazole-3-carboxamide
CID 70197733
methyl 4-[[2-(2-hydroxyphenyl)ethylamino]methyl]benzoate
CID 11233903
1-[2-[4-[2-[(4-fluorophenyl)methyl]-4-methoxyphenyl]phenoxy]ethyl]pyrrolidine
CID 67842525
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
[4-(2-piperidin-1-ylethoxy)phenyl]-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]naphthalen-2-yl]methanone
CID 10840369
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate
CID 173292710
N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 70206920
2-piperidin-1-yl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 10269848
methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2935639
methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate
CID 55832427

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate (CID 70280588) is methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCc2ccc(-c3ccccc3Cc3ccc(OCCN4CCCC4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate?
The InChIKey is AMCMBIKVEFSVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O3/c1-40-36(39)32-16-10-30(11-17-32)27-37-21-20-28-8-14-31(15-9-28)35-7-3-2-6-33(35)26-29-12-18-34(19-13-29)41-25-24-38-22-4-5-23-38/h2-3,6-19,37H,4-5,20-27H2,1H3.
What are the key properties of methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate?
methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate has a molecular weight of 548.73 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate is sourced from PubChem (CID 70280588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).