methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride

C19H22Cl2N2O5 — CID 119784217

IUPACmethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride
SMILESCOC(=O)CCCOc1ccc(NC(=O)c2cc(Cl)c(N)cc2OC)cc1.Cl
InChIInChI=1S/C19H21ClN2O5.ClH/c1-25-17-11-16(21)15(20)10-14(17)19(24)22-12-5-7-13(8-6-12)27-9-3-4-18(23)26-2;/h5-8,10-11H,3-4,9,21H2,1-2H3,(H,22,24);1H
InChIKeySHRZKMWVDNFGKJ-UHFFFAOYSA-N
MW429.30 g/mol
LogP3.94
Rot. Bonds8

About methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride

methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride (PubChem CID 119784217) has the molecular formula C19H22Cl2N2O5 and a molecular weight of 429.30 g/mol. Its IUPAC name is methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride
PubChem CID119784217
Molecular FormulaC19H22Cl2N2O5
Molecular Weight429.30 g/mol
Exact Mass428.09
IUPAC Namemethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride
SMILESCOC(=O)CCCOc1ccc(NC(=O)c2cc(Cl)c(N)cc2OC)cc1.Cl
InChIInChI=1S/C19H21ClN2O5.ClH/c1-25-17-11-16(21)15(20)10-14(17)19(24)22-12-5-7-13(8-6-12)27-9-3-4-18(23)26-2;/h5-8,10-11H,3-4,9,21H2,1-2H3,(H,22,24);1H
InChIKeySHRZKMWVDNFGKJ-UHFFFAOYSA-N
XLogP3.94
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[4-[2-(diethylamino)ethoxy]phenyl]-2-methoxybenzamide
CID 119841244
4-amino-5-chloro-2-methoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide;hydrochloride
CID 119703658
4-amino-5-chloro-N-(4-cyclopentyloxyphenyl)-2-methoxybenzamide
CID 119714813
4-amino-5-chloro-2-methoxy-N-[3-(3-methoxyphenoxy)propyl]benzamide;hydrochloride
CID 119797688
N-(4-ethoxyphenyl)-2,4,5-trimethoxybenzamide
CID 912703
4-amino-5-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxybenzamide
CID 3078817
4-amino-5-chloro-2-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide;hydrochloride
CID 119689180
4-amino-5-chloro-2-methoxy-N-[4-methyl-3-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 119780348
4-amino-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2-methoxybenzamide;hydrochloride
CID 119722929
4-amino-5-chloro-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 122080226
4-amino-5-chloro-2-methoxy-N-pyridin-2-ylbenzamide
CID 110465014
[4-[(2-chlorobenzoyl)amino]phenyl] 4-(3-methylphenoxy)butanoate
CID 26683269

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride?
The IUPAC name of methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride (CID 119784217) is methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride is COC(=O)CCCOc1ccc(NC(=O)c2cc(Cl)c(N)cc2OC)cc1.Cl.
What is the InChIKey of methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride?
The InChIKey is SHRZKMWVDNFGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5.ClH/c1-25-17-11-16(21)15(20)10-14(17)19(24)22-12-5-7-13(8-6-12)27-9-3-4-18(23)26-2;/h5-8,10-11H,3-4,9,21H2,1-2H3,(H,22,24);1H.
What are the key properties of methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride?
methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride has a molecular weight of 429.30 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]phenoxy]butanoate;hydrochloride is sourced from PubChem (CID 119784217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).