N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide

C12H19IN4O — CID 111027903

IUPACN-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
SMILESCC(=O)NCC/N=C(\N)Nc1cccc(C)c1.I
InChIInChI=1S/C12H18N4O.HI/c1-9-4-3-5-11(8-9)16-12(13)15-7-6-14-10(2)17;/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H3,13,15,16);1H
InChIKeyURXZPSYDUOTWPL-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.48
Rot. Bonds4

About N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide

N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide (PubChem CID 111027903) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
PubChem CID111027903
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC NameN-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
SMILESCC(=O)NCC/N=C(\N)Nc1cccc(C)c1.I
InChIInChI=1S/C12H18N4O.HI/c1-9-4-3-5-11(8-9)16-12(13)15-7-6-14-10(2)17;/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H3,13,15,16);1H
InChIKeyURXZPSYDUOTWPL-UHFFFAOYSA-N
XLogP1.48
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
N-[3-[2-[[amino-(3-methylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101623
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027931
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075767
3-acetamido-N-(3-methylphenyl)propanamide
CID 47097671

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide (CID 111027903) is N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide is CC(=O)NCC/N=C(\N)Nc1cccc(C)c1.I.
What is the InChIKey of N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide?
The InChIKey is URXZPSYDUOTWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O.HI/c1-9-4-3-5-11(8-9)16-12(13)15-7-6-14-10(2)17;/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H3,13,15,16);1H.
What are the key properties of N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide?
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide has a molecular weight of 362.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111027903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).