methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate

C16H25N3O3 — CID 111063803

IUPACmethyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C/N=C(\N)NCCC(C)C)ccc1OC
InChIInChI=1S/C16H25N3O3/c1-11(2)7-8-18-16(17)19-10-12-5-6-14(21-3)13(9-12)15(20)22-4/h5-6,9,11H,7-8,10H2,1-4H3,(H3,17,18,19)
InChIKeyMNECRHGYRQFPBC-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.93
Rot. Bonds7

About methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 111063803) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID111063803
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Namemethyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C/N=C(\N)NCCC(C)C)ccc1OC
InChIInChI=1S/C16H25N3O3/c1-11(2)7-8-18-16(17)19-10-12-5-6-14(21-3)13(9-12)15(20)22-4/h5-6,9,11H,7-8,10H2,1-4H3,(H3,17,18,19)
InChIKeyMNECRHGYRQFPBC-UHFFFAOYSA-N
XLogP1.93
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
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

methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063804
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094514
methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111942811
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111942810
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111101114
methyl 5-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111180952
2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111076413
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111001437
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111063857
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate (CID 111063803) is methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(C/N=C(\N)NCCC(C)C)ccc1OC.
What is the InChIKey of methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is MNECRHGYRQFPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(2)7-8-18-16(17)19-10-12-5-6-14(21-3)13(9-12)15(20)22-4/h5-6,9,11H,7-8,10H2,1-4H3,(H3,17,18,19).
What are the key properties of methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 307.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111063803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).