N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide

C20H26N4O2 — CID 111101685

IUPACN-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCC/N=C(\N)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C20H26N4O2/c1-14(2)16-6-4-7-17(12-16)24-20(21)22-10-11-26-19-9-5-8-18(13-19)23-15(3)25/h4-9,12-14H,10-11H2,1-3H3,(H,23,25)(H3,21,22,24)
InChIKeyJQTUUDHYZCFQOT-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.57
Rot. Bonds7

About N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide (PubChem CID 111101685) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide
PubChem CID111101685
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCC/N=C(\N)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C20H26N4O2/c1-14(2)16-6-4-7-17(12-16)24-20(21)22-10-11-26-19-9-5-8-18(13-19)23-15(3)25/h4-9,12-14H,10-11H2,1-3H3,(H,23,25)(H3,21,22,24)
InChIKeyJQTUUDHYZCFQOT-UHFFFAOYSA-N
XLogP3.57
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[3-[2-[[amino-(3-methylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101623
N-[3-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101624
2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111804987
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
N-[3-[2-[[amino-(2-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101620
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide (CID 111101685) is N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide is CC(=O)Nc1cccc(OCC/N=C(\N)Nc2cccc(C(C)C)c2)c1.
What is the InChIKey of N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide?
The InChIKey is JQTUUDHYZCFQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14(2)16-6-4-7-17(12-16)24-20(21)22-10-11-26-19-9-5-8-18(13-19)23-15(3)25/h4-9,12-14H,10-11H2,1-3H3,(H,23,25)(H3,21,22,24).
What are the key properties of N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide has a molecular weight of 354.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111101685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).