3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

C13H21IN4O — CID 110913325

IUPAC3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCC(C)NC(=O)CC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C13H20N4O.HI/c1-10(2)16-12(18)8-9-15-13(14)17-11-6-4-3-5-7-11;/h3-7,10H,8-9H2,1-2H3,(H,16,18)(H3,14,15,17);1H
InChIKeyIIIHXOAYHPKUGK-UHFFFAOYSA-N
MW376.24 g/mol
LogP1.95
Rot. Bonds5

About 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 110913325) has the molecular formula C13H21IN4O and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID110913325
Molecular FormulaC13H21IN4O
Molecular Weight376.24 g/mol
Exact Mass376.08
IUPAC Name3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCC(C)NC(=O)CC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C13H20N4O.HI/c1-10(2)16-12(18)8-9-15-13(14)17-11-6-4-3-5-7-11;/h3-7,10H,8-9H2,1-2H3,(H,16,18)(H3,14,15,17);1H
InChIKeyIIIHXOAYHPKUGK-UHFFFAOYSA-N
XLogP1.95
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide
CID 111043500
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
3-[[amino-(tert-butylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043478
1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110915490
3-[[amino-(4-ethylanilino)methylidene]amino]-N-benzylpropanamide;hydroiodide
CID 111092279
2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
CID 111456334
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
2-[[amino-(4-ethylanilino)methylidene]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119117591
3-[[amino-(butan-2-ylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110919216
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111088147
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728

Frequently Asked Questions

What is the IUPAC name of 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 110913325) is 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is CC(C)NC(=O)CC/N=C(\N)Nc1ccccc1.I.
What is the InChIKey of 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is IIIHXOAYHPKUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.HI/c1-10(2)16-12(18)8-9-15-13(14)17-11-6-4-3-5-7-11;/h3-7,10H,8-9H2,1-2H3,(H,16,18)(H3,14,15,17);1H.
What are the key properties of 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 376.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 110913325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).