N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

C16H25IN4O — CID 111040496

IUPACN-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(NC(=O)C(C)C)cc1.I
InChIInChI=1S/C16H24N4O.HI/c1-11(2)9-18-16(17)19-10-13-5-7-14(8-6-13)20-15(21)12(3)4;/h5-8,12H,1,9-10H2,2-4H3,(H,20,21)(H3,17,18,19);1H
InChIKeyWDKVVPDNMHZWHC-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.88
Rot. Bonds6

About N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (PubChem CID 111040496) has the molecular formula C16H25IN4O and a molecular weight of 416.31 g/mol. Its IUPAC name is N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
PubChem CID111040496
Molecular FormulaC16H25IN4O
Molecular Weight416.31 g/mol
Exact Mass416.11
IUPAC NameN-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(NC(=O)C(C)C)cc1.I
InChIInChI=1S/C16H24N4O.HI/c1-11(2)9-18-16(17)19-10-13-5-7-14(8-6-13)20-15(21)12(3)4;/h5-8,12H,1,9-10H2,2-4H3,(H,20,21)(H3,17,18,19);1H
InChIKeyWDKVVPDNMHZWHC-UHFFFAOYSA-N
XLogP2.88
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.88
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067290
N-[4-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040435
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111061551
N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040426
N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide
CID 110914570
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048537
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
5-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111601335
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110945633

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (CID 111040496) is N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccc(NC(=O)C(C)C)cc1.I.
What is the InChIKey of N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The InChIKey is WDKVVPDNMHZWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.HI/c1-11(2)9-18-16(17)19-10-13-5-7-14(8-6-13)20-15(21)12(3)4;/h5-8,12H,1,9-10H2,2-4H3,(H,20,21)(H3,17,18,19);1H.
What are the key properties of N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide has a molecular weight of 416.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111040496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).