propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate

C16H25N3O4 — CID 110062014

IUPACpropan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate
SMILESCOc1ccc(N/C(N)=N/CCCC(=O)OC(C)C)cc1OC
InChIInChI=1S/C16H25N3O4/c1-11(2)23-15(20)6-5-9-18-16(17)19-12-7-8-13(21-3)14(10-12)22-4/h7-8,10-11H,5-6,9H2,1-4H3,(H3,17,18,19)
InChIKeyNMDMBBXIBQYPDZ-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.16
Rot. Bonds8

About propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate

propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate (PubChem CID 110062014) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate
PubChem CID110062014
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Namepropan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate
SMILESCOc1ccc(N/C(N)=N/CCCC(=O)OC(C)C)cc1OC
InChIInChI=1S/C16H25N3O4/c1-11(2)23-15(20)6-5-9-18-16(17)19-12-7-8-13(21-3)14(10-12)22-4/h7-8,10-11H,5-6,9H2,1-4H3,(H3,17,18,19)
InChIKeyNMDMBBXIBQYPDZ-UHFFFAOYSA-N
XLogP2.16
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
CID 110062047
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111097462
propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate
CID 111037110
1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111809179
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
1-(3,4-dimethoxyphenyl)-2-[3-(dipropylamino)propyl]guanidine
CID 111077445
1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111026154
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate?
The IUPAC name of propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate (CID 110062014) is propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate.
What is the SMILES notation for propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate?
The canonical SMILES for propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate is COc1ccc(N/C(N)=N/CCCC(=O)OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate?
The InChIKey is NMDMBBXIBQYPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11(2)23-15(20)6-5-9-18-16(17)19-12-7-8-13(21-3)14(10-12)22-4/h7-8,10-11H,5-6,9H2,1-4H3,(H3,17,18,19).
What are the key properties of propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate?
propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate has a molecular weight of 323.39 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate is sourced from PubChem (CID 110062014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).