4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C13H21IN4O — CID 111048363

IUPAC4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(C(=O)NC)cc1.I
InChIInChI=1S/C13H20N4O.HI/c1-3-8-16-13(14)17-9-10-4-6-11(7-5-10)12(18)15-2;/h4-7H,3,8-9H2,1-2H3,(H,15,18)(H3,14,16,17);1H
InChIKeyGRJSPFXDMGRJFW-UHFFFAOYSA-N
MW376.24 g/mol
LogP1.48
Rot. Bonds5

About 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111048363) has the molecular formula C13H21IN4O and a molecular weight of 376.24 g/mol. Its IUPAC name is 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111048363
Molecular FormulaC13H21IN4O
Molecular Weight376.24 g/mol
Exact Mass376.08
IUPAC Name4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(C(=O)NC)cc1.I
InChIInChI=1S/C13H20N4O.HI/c1-3-8-16-13(14)17-9-10-4-6-11(7-5-10)12(18)15-2;/h4-7H,3,8-9H2,1-2H3,(H,15,18)(H3,14,16,17);1H
InChIKeyGRJSPFXDMGRJFW-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
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

4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048575
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036725
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111061286
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067241
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048537
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072079
4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070801
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111048363) is 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCCN/C(N)=N/Cc1ccc(C(=O)NC)cc1.I.
What is the InChIKey of 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is GRJSPFXDMGRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.HI/c1-3-8-16-13(14)17-9-10-4-6-11(7-5-10)12(18)15-2;/h4-7H,3,8-9H2,1-2H3,(H,15,18)(H3,14,16,17);1H.
What are the key properties of 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 376.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111048363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).