methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride

C22H28Cl2N2O5 — CID 163326508

IUPACmethyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc(Cl)c1OC.Cl
InChIInChI=1S/C22H27ClN2O5.ClH/c1-4-30-20-12-15(11-18(23)21(20)27-2)14-24-16-5-6-19(17(13-16)22(26)28-3)25-7-9-29-10-8-25;/h5-6,11-13,24H,4,7-10,14H2,1-3H3;1H
InChIKeyVKLBPDHTKZHJBG-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.40
Rot. Bonds8

About methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride

methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride (PubChem CID 163326508) has the molecular formula C22H28Cl2N2O5 and a molecular weight of 471.38 g/mol. Its IUPAC name is methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride
PubChem CID163326508
Molecular FormulaC22H28Cl2N2O5
Molecular Weight471.38 g/mol
Exact Mass470.14
IUPAC Namemethyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc(Cl)c1OC.Cl
InChIInChI=1S/C22H27ClN2O5.ClH/c1-4-30-20-12-15(11-18(23)21(20)27-2)14-24-16-5-6-19(17(13-16)22(26)28-3)25-7-9-29-10-8-25;/h5-6,11-13,24H,4,7-10,14H2,1-3H3;1H
InChIKeyVKLBPDHTKZHJBG-UHFFFAOYSA-N
XLogP4.40
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4727987
methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 3162062
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4727980
ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4728026
2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539332
methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2039329
methyl 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoate
CID 162656590
methyl 2-morpholin-4-yl-5-(naphthalen-1-ylmethylamino)benzoate
CID 2035033
ethyl 5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4728056
5-[(2-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7011815

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride?
The IUPAC name of methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride (CID 163326508) is methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride.
What is the SMILES notation for methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride?
The canonical SMILES for methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride is CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc(Cl)c1OC.Cl.
What is the InChIKey of methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride?
The InChIKey is VKLBPDHTKZHJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5.ClH/c1-4-30-20-12-15(11-18(23)21(20)27-2)14-24-16-5-6-19(17(13-16)22(26)28-3)25-7-9-29-10-8-25;/h5-6,11-13,24H,4,7-10,14H2,1-3H3;1H.
What are the key properties of methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride?
methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride has a molecular weight of 471.38 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride is sourced from PubChem (CID 163326508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).