2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C18H23IN4O2 — CID 111801747

IUPAC2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(OCC(N)=O)c2)cc1C.I
InChIInChI=1S/C18H22N4O2.HI/c1-12-6-7-15(8-13(12)2)22-18(20)21-10-14-4-3-5-16(9-14)24-11-17(19)23;/h3-9H,10-11H2,1-2H3,(H2,19,23)(H3,20,21,22);1H
InChIKeyPPFJAUKQHKALLN-UHFFFAOYSA-N
MW454.31 g/mol
LogP2.71
Rot. Bonds6

About 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111801747) has the molecular formula C18H23IN4O2 and a molecular weight of 454.31 g/mol. Its IUPAC name is 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111801747
Molecular FormulaC18H23IN4O2
Molecular Weight454.31 g/mol
Exact Mass454.09
IUPAC Name2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(OCC(N)=O)c2)cc1C.I
InChIInChI=1S/C18H22N4O2.HI/c1-12-6-7-15(8-13(12)2)22-18(20)21-10-14-4-3-5-16(9-14)24-11-17(19)23;/h3-9H,10-11H2,1-2H3,(H2,19,23)(H3,20,21,22);1H
InChIKeyPPFJAUKQHKALLN-UHFFFAOYSA-N
XLogP2.71
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801800
2-[3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801752
2-[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801806
2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801782
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058801
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
1-(3,4-dimethylphenyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111084173
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111801765
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111801747) is 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cccc(OCC(N)=O)c2)cc1C.I.
What is the InChIKey of 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is PPFJAUKQHKALLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.HI/c1-12-6-7-15(8-13(12)2)22-18(20)21-10-14-4-3-5-16(9-14)24-11-17(19)23;/h3-9H,10-11H2,1-2H3,(H2,19,23)(H3,20,21,22);1H.
What are the key properties of 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 454.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111801747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).