N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide

C20H27IN4O — CID 111086256

IUPACN-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCC(=O)Nc1ccc(CC/N=C(\N)Nc2cccc(C(C)C)c2)cc1.I
InChIInChI=1S/C20H26N4O.HI/c1-14(2)17-5-4-6-19(13-17)24-20(21)22-12-11-16-7-9-18(10-8-16)23-15(3)25;/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)(H3,21,22,24);1H
InChIKeyJUAILCOTZGOXHE-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.36
Rot. Bonds6

About N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111086256) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111086256
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC NameN-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCC(=O)Nc1ccc(CC/N=C(\N)Nc2cccc(C(C)C)c2)cc1.I
InChIInChI=1S/C20H26N4O.HI/c1-14(2)17-5-4-6-19(13-17)24-20(21)22-12-11-16-7-9-18(10-8-16)23-15(3)25;/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)(H3,21,22,24);1H
InChIKeyJUAILCOTZGOXHE-UHFFFAOYSA-N
XLogP4.36
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.36
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

2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111089161
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054
N-[4-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086226
N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101685
N-[4-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086215
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111800494
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090978
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111086256) is N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide is CC(=O)Nc1ccc(CC/N=C(\N)Nc2cccc(C(C)C)c2)cc1.I.
What is the InChIKey of N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is JUAILCOTZGOXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-14(2)17-5-4-6-19(13-17)24-20(21)22-12-11-16-7-9-18(10-8-16)23-15(3)25;/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)(H3,21,22,24);1H.
What are the key properties of N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111086256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).