3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide

C12H19IN4O — CID 110916099

IUPAC3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN=C(N)N)c1.I
InChIInChI=1S/C12H18N4O.HI/c1-2-6-15-11(17)10-5-3-4-9(7-10)8-16-12(13)14;/h3-5,7H,2,6,8H2,1H3,(H,15,17)(H4,13,14,16);1H
InChIKeyPEJGXDZMKIAAFY-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.22
Rot. Bonds5

About 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide

3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide (PubChem CID 110916099) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
PubChem CID110916099
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN=C(N)N)c1.I
InChIInChI=1S/C12H18N4O.HI/c1-2-6-15-11(17)10-5-3-4-9(7-10)8-16-12(13)14;/h3-5,7H,2,6,8H2,1H3,(H,15,17)(H4,13,14,16);1H
InChIKeyPEJGXDZMKIAAFY-UHFFFAOYSA-N
XLogP1.22
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.22
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(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111058671
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058666
3-(methoxymethyl)-N-propylbenzamide
CID 60667721
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058698
3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111365800
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058658

Frequently Asked Questions

What is the IUPAC name of 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide?
The IUPAC name of 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide (CID 110916099) is 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide.
What is the SMILES notation for 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide?
The canonical SMILES for 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(CN=C(N)N)c1.I.
What is the InChIKey of 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide?
The InChIKey is PEJGXDZMKIAAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O.HI/c1-2-6-15-11(17)10-5-3-4-9(7-10)8-16-12(13)14;/h3-5,7H,2,6,8H2,1H3,(H,15,17)(H4,13,14,16);1H.
What are the key properties of 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide?
3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 362.22 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide is sourced from PubChem (CID 110916099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).