methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate

C21H25ClN2O2 — CID 141300816

IUPACmethyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CNC1Cc1cccc(NC(C)c2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C21H25ClN2O2/c1-13-9-16(7-8-19(13)22)14(2)24-17-6-4-5-15(10-17)11-20-18(12-23-20)21(25)26-3/h4-10,14,18,20,23-24H,11-12H2,1-3H3
InChIKeyLUBXSCOTCVWWBL-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.13
Rot. Bonds6

About methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate

methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 141300816) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate
PubChem CID141300816
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Namemethyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CNC1Cc1cccc(NC(C)c2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C21H25ClN2O2/c1-13-9-16(7-8-19(13)22)14(2)24-17-6-4-5-15(10-17)11-20-18(12-23-20)21(25)26-3/h4-10,14,18,20,23-24H,11-12H2,1-3H3
InChIKeyLUBXSCOTCVWWBL-UHFFFAOYSA-N
XLogP4.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate 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

1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53340317
N-[1-(3,4-dichlorophenyl)ethyl]-3-(methoxymethyl)aniline
CID 43672175
[3-[1-(3-chlorophenyl)ethylamino]phenyl]methanol
CID 43715072
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate
CID 67538706
N-[3-[1-(3,4-dimethylphenyl)ethylamino]phenyl]acetamide
CID 43193756
3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069843
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
CID 43778955
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate (CID 141300816) is methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate is COC(=O)C1CNC1Cc1cccc(NC(C)c2ccc(Cl)c(C)c2)c1.
What is the InChIKey of methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is LUBXSCOTCVWWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-13-9-16(7-8-19(13)22)14(2)24-17-6-4-5-15(10-17)11-20-18(12-23-20)21(25)26-3/h4-10,14,18,20,23-24H,11-12H2,1-3H3.
What are the key properties of methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate?
methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 372.90 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 141300816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).