3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide

C15H24N4O2 — CID 111817584

IUPAC3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC/N=C(\N)NC(C)COC)c1
InChIInChI=1S/C15H24N4O2/c1-11(10-21-3)19-15(16)18-8-7-12-5-4-6-13(9-12)14(20)17-2/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,20)(H3,16,18,19)
InChIKeyHLLLATUATXYSHN-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.53
Rot. Bonds7

About 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide

3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide (PubChem CID 111817584) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
PubChem CID111817584
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC/N=C(\N)NC(C)COC)c1
InChIInChI=1S/C15H24N4O2/c1-11(10-21-3)19-15(16)18-8-7-12-5-4-6-13(9-12)14(20)17-2/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,20)(H3,16,18,19)
InChIKeyHLLLATUATXYSHN-UHFFFAOYSA-N
XLogP0.53
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.53
H-Bond Donors ≤ 53
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

1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790
3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111236927
3-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817596
methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide
CID 111040660
3-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631963
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111817604
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817606
1-(1-methoxypropan-2-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049808
1-(1-methoxypropan-2-yl)-2-[2-(2-methylphenyl)ethyl]guanidine
CID 111031315
2-[2-(1-benzofuran-2-yl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111818050

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide (CID 111817584) is 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(CC/N=C(\N)NC(C)COC)c1.
What is the InChIKey of 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
The InChIKey is HLLLATUATXYSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-11(10-21-3)19-15(16)18-8-7-12-5-4-6-13(9-12)14(20)17-2/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,20)(H3,16,18,19).
What are the key properties of 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide has a molecular weight of 292.38 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111817584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).