methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate

C14H19N3O3 — CID 111024014

IUPACmethyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\N)N2CCOCC2)cc1
InChIInChI=1S/C14H19N3O3/c1-19-13(18)12-4-2-11(3-5-12)10-16-14(15)17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H2,15,16)
InChIKeyYKVWCEGPDONCDU-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.62
Rot. Bonds3

About methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate

methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate (PubChem CID 111024014) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate
PubChem CID111024014
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\N)N2CCOCC2)cc1
InChIInChI=1S/C14H19N3O3/c1-19-13(18)12-4-2-11(3-5-12)10-16-14(15)17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H2,15,16)
InChIKeyYKVWCEGPDONCDU-UHFFFAOYSA-N
XLogP0.62
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111040924
methyl 5-[[[amino(morpholin-4-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063808
4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070775
N-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040430
N'-[(4-tert-butylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111045453
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
ethyl 5-[[[amino(morpholin-4-yl)methylidene]amino]methyl]furan-2-carboxylate
CID 111859583
N'-[[4-(2-methoxyphenoxy)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111808539
1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067239
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
N'-[[4-(diethylaminomethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111036077

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate (CID 111024014) is methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate is COC(=O)c1ccc(C/N=C(\N)N2CCOCC2)cc1.
What is the InChIKey of methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate?
The InChIKey is YKVWCEGPDONCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-19-13(18)12-4-2-11(3-5-12)10-16-14(15)17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H2,15,16).
What are the key properties of methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate?
methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate has a molecular weight of 277.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate is sourced from PubChem (CID 111024014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).