methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate

C19H29N3O5 — CID 101199441

IUPACmethyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate
SMILESCOC(=O)c1cc(OCCCN2CCOCC2)c(OC)cc1/N=C/N(C)C
InChIInChI=1S/C19H29N3O5/c1-21(2)14-20-16-13-17(24-3)18(12-15(16)19(23)25-4)27-9-5-6-22-7-10-26-11-8-22/h12-14H,5-11H2,1-4H3/b20-14+
InChIKeyOXCLVRSKJNDDFU-XSFVSMFZSA-N
MW379.46 g/mol
LogP1.80
Rot. Bonds9

About methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate

methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate (PubChem CID 101199441) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate
PubChem CID101199441
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Namemethyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate
SMILESCOC(=O)c1cc(OCCCN2CCOCC2)c(OC)cc1/N=C/N(C)C
InChIInChI=1S/C19H29N3O5/c1-21(2)14-20-16-13-17(24-3)18(12-15(16)19(23)25-4)27-9-5-6-22-7-10-26-11-8-22/h12-14H,5-11H2,1-4H3/b20-14+
InChIKeyOXCLVRSKJNDDFU-XSFVSMFZSA-N
XLogP1.80
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
4-methoxy-5-(3-morpholin-4-ylpropoxy)-2-nitrosobenzonitrile
CID 145493377
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone
CID 142864742
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile
CID 143013804
methyl 3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 58976806
ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate
CID 59198226
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
5-methoxy-6-(3-morpholin-4-ylpropoxy)-3H-2-benzofuran-1-one
CID 144805379
(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
CID 155548738
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate?
The IUPAC name of methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate (CID 101199441) is methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate.
What is the SMILES notation for methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate?
The canonical SMILES for methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate is COC(=O)c1cc(OCCCN2CCOCC2)c(OC)cc1/N=C/N(C)C.
What is the InChIKey of methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate?
The InChIKey is OXCLVRSKJNDDFU-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-21(2)14-20-16-13-17(24-3)18(12-15(16)19(23)25-4)27-9-5-6-22-7-10-26-11-8-22/h12-14H,5-11H2,1-4H3/b20-14+.
What are the key properties of methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate?
methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate has a molecular weight of 379.46 g/mol, XLogP of 1.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate is sourced from PubChem (CID 101199441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).