methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride

C20H24Cl2N2O4 — CID 119778002

IUPACmethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CNC(=O)c1cc(Cl)c(N)cc1OC)Cc1cccc(C)c1.Cl
InChIInChI=1S/C20H23ClN2O4.ClH/c1-12-5-4-6-13(7-12)8-14(20(25)27-3)11-23-19(24)15-9-16(21)17(22)10-18(15)26-2;/h4-7,9-10,14H,8,11,22H2,1-3H3,(H,23,24);1H
InChIKeyLIEGYCXLSDIKQF-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.42
Rot. Bonds7

About methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride

methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride (PubChem CID 119778002) has the molecular formula C20H24Cl2N2O4 and a molecular weight of 427.33 g/mol. Its IUPAC name is methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
PubChem CID119778002
Molecular FormulaC20H24Cl2N2O4
Molecular Weight427.33 g/mol
Exact Mass426.11
IUPAC Namemethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CNC(=O)c1cc(Cl)c(N)cc1OC)Cc1cccc(C)c1.Cl
InChIInChI=1S/C20H23ClN2O4.ClH/c1-12-5-4-6-13(7-12)8-14(20(25)27-3)11-23-19(24)15-9-16(21)17(22)10-18(15)26-2;/h4-7,9-10,14H,8,11,22H2,1-3H3,(H,23,24);1H
InChIKeyLIEGYCXLSDIKQF-UHFFFAOYSA-N
XLogP3.42
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-phenylpropanoate
CID 119805474
ethyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylpropanoate;hydrochloride
CID 119789268
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 120500577
methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119320346
4-amino-5-chloro-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-methoxybenzamide;hydrochloride
CID 119719615
4-amino-5-chloro-2-methoxy-N-[1-(3-methylphenoxy)propan-2-yl]benzamide;hydrochloride
CID 119742833
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
propan-2-yl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylpropanoate
CID 119809764
4-amino-5-chloro-2-methoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 119831449
4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride
CID 119847474
2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride (CID 119778002) is methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride is COC(=O)C(CNC(=O)c1cc(Cl)c(N)cc1OC)Cc1cccc(C)c1.Cl.
What is the InChIKey of methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
The InChIKey is LIEGYCXLSDIKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4.ClH/c1-12-5-4-6-13(7-12)8-14(20(25)27-3)11-23-19(24)15-9-16(21)17(22)10-18(15)26-2;/h4-7,9-10,14H,8,11,22H2,1-3H3,(H,23,24);1H.
What are the key properties of methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride has a molecular weight of 427.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 119778002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).