methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate

C22H28N2O6 — CID 162752160

IUPACmethyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
SMILESCNc1cc(OCCCCOc2ccc(C(=O)OC)c(NC)c2)ccc1C(=O)OC
InChIInChI=1S/C22H28N2O6/c1-23-19-13-15(7-9-17(19)21(25)27-3)29-11-5-6-12-30-16-8-10-18(22(26)28-4)20(14-16)24-2/h7-10,13-14,23-24H,5-6,11-12H2,1-4H3
InChIKeyOTVIAFBJAVHJOB-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.58
Rot. Bonds11

About methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate

methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate (PubChem CID 162752160) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
PubChem CID162752160
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namemethyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
SMILESCNc1cc(OCCCCOc2ccc(C(=O)OC)c(NC)c2)ccc1C(=O)OC
InChIInChI=1S/C22H28N2O6/c1-23-19-13-15(7-9-17(19)21(25)27-3)29-11-5-6-12-30-16-8-10-18(22(26)28-4)20(14-16)24-2/h7-10,13-14,23-24H,5-6,11-12H2,1-4H3
InChIKeyOTVIAFBJAVHJOB-UHFFFAOYSA-N
XLogP3.58
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate
CID 162752399
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
methyl 4-(2-aminoethoxy)-2-fluorobenzoate;hydrochloride
CID 69211241
methyl 2-but-2-enoxy-4-octoxybenzoate
CID 57075963
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate?
The IUPAC name of methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate (CID 162752160) is methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate.
What is the SMILES notation for methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate?
The canonical SMILES for methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate is CNc1cc(OCCCCOc2ccc(C(=O)OC)c(NC)c2)ccc1C(=O)OC.
What is the InChIKey of methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate?
The InChIKey is OTVIAFBJAVHJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-23-19-13-15(7-9-17(19)21(25)27-3)29-11-5-6-12-30-16-8-10-18(22(26)28-4)20(14-16)24-2/h7-10,13-14,23-24H,5-6,11-12H2,1-4H3.
What are the key properties of methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate?
methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate has a molecular weight of 416.47 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate is sourced from PubChem (CID 162752160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).