methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate

C22H28N2O5 — CID 154637702

IUPACmethyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate
SMILESCCCCOc1cc(NC(C)=O)c(NCc2ccc(OC)cc2)cc1C(=O)OC
InChIInChI=1S/C22H28N2O5/c1-5-6-11-29-21-13-20(24-15(2)25)19(12-18(21)22(26)28-4)23-14-16-7-9-17(27-3)10-8-16/h7-10,12-13,23H,5-6,11,14H2,1-4H3,(H,24,25)
InChIKeyCSVSUMSXHRLQAQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.23
Rot. Bonds10

About methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate

methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate (PubChem CID 154637702) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate
PubChem CID154637702
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate
SMILESCCCCOc1cc(NC(C)=O)c(NCc2ccc(OC)cc2)cc1C(=O)OC
InChIInChI=1S/C22H28N2O5/c1-5-6-11-29-21-13-20(24-15(2)25)19(12-18(21)22(26)28-4)23-14-16-7-9-17(27-3)10-8-16/h7-10,12-13,23H,5-6,11,14H2,1-4H3,(H,24,25)
InChIKeyCSVSUMSXHRLQAQ-UHFFFAOYSA-N
XLogP4.23
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-2-butoxy-5-(ethylamino)benzoic acid
CID 155680018
tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate
CID 155680023
methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate
CID 154637703
methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate
CID 154637698
methyl 6-bromo-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 175275211
N-[(4-butoxyphenyl)methyl]-2,5-dimethoxyaniline
CID 54797069
5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348
N-[2-fluoro-5-[(4-methoxyphenyl)methylamino]phenyl]acetamide
CID 60928382
N-[4-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]acetamide
CID 43672523
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
4-acetamido-5-chloro-2-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17257105
methyl 3-[(4-methoxyphenyl)methylamino]thiophene-2-carboxylate
CID 59702062

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate (CID 154637702) is methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate is CCCCOc1cc(NC(C)=O)c(NCc2ccc(OC)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate?
The InChIKey is CSVSUMSXHRLQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-5-6-11-29-21-13-20(24-15(2)25)19(12-18(21)22(26)28-4)23-14-16-7-9-17(27-3)10-8-16/h7-10,12-13,23H,5-6,11,14H2,1-4H3,(H,24,25).
What are the key properties of methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate?
methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate has a molecular weight of 400.48 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 154637702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).