1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid

C21H25ClN2O3 — CID 118349240

IUPAC1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(Cc1cccc(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C21H25ClN2O3/c1-3-24(18-7-8-19(22)20(10-18)27-2)12-16-6-4-5-15(9-16)11-23-13-17(14-23)21(25)26/h4-10,17H,3,11-14H2,1-2H3,(H,25,26)
InChIKeyZMNHSINYAUADBL-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.89
Rot. Bonds8

About 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 118349240) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID118349240
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(Cc1cccc(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C21H25ClN2O3/c1-3-24(18-7-8-19(22)20(10-18)27-2)12-16-6-4-5-15(9-16)11-23-13-17(14-23)21(25)26/h4-10,17H,3,11-14H2,1-2H3,(H,25,26)
InChIKeyZMNHSINYAUADBL-UHFFFAOYSA-N
XLogP3.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 118349204
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
1-[[4-[(2-methoxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930206
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344447
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53340317

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 118349240) is 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid is CCN(Cc1cccc(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(OC)c1.
What is the InChIKey of 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZMNHSINYAUADBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-3-24(18-7-8-19(22)20(10-18)27-2)12-16-6-4-5-15(9-16)11-23-13-17(14-23)21(25)26/h4-10,17H,3,11-14H2,1-2H3,(H,25,26).
What are the key properties of 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 388.90 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118349240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).