methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate

C14H21N3O2 — CID 111063925

IUPACmethyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
SMILESCOC(=O)CC/N=C(\N)Nc1cccc(C(C)C)c1
InChIInChI=1S/C14H21N3O2/c1-10(2)11-5-4-6-12(9-11)17-14(15)16-8-7-13(18)19-3/h4-6,9-10H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyZRNPSYGTEYEAMN-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.10
Rot. Bonds5

About methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate

methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate (PubChem CID 111063925) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
PubChem CID111063925
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namemethyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
SMILESCOC(=O)CC/N=C(\N)Nc1cccc(C(C)C)c1
InChIInChI=1S/C14H21N3O2/c1-10(2)11-5-4-6-12(9-11)17-14(15)16-8-7-13(18)19-3/h4-6,9-10H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyZRNPSYGTEYEAMN-UHFFFAOYSA-N
XLogP2.10
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111810898
N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101685
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111811440
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate?
The IUPAC name of methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate (CID 111063925) is methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate.
What is the SMILES notation for methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate?
The canonical SMILES for methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate is COC(=O)CC/N=C(\N)Nc1cccc(C(C)C)c1.
What is the InChIKey of methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate?
The InChIKey is ZRNPSYGTEYEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(2)11-5-4-6-12(9-11)17-14(15)16-8-7-13(18)19-3/h4-6,9-10H,7-8H2,1-3H3,(H3,15,16,17).
What are the key properties of methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate?
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate has a molecular weight of 263.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate is sourced from PubChem (CID 111063925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).