N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C21H29IN4O2 — CID 111094511

IUPACN-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2ccc(OC)c(NC(C)=O)c2)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-5-14(2)17-7-9-18(10-8-17)25-21(22)23-13-16-6-11-20(27-4)19(12-16)24-15(3)26;/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H3,22,23,25);1H
InChIKeyFVLYGQYDMUBWHY-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.71
Rot. Bonds7

About N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 111094511) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID111094511
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2ccc(OC)c(NC(C)=O)c2)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-5-14(2)17-7-9-18(10-8-17)25-21(22)23-13-16-6-11-20(27-4)19(12-16)24-15(3)26;/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H3,22,23,25);1H
InChIKeyFVLYGQYDMUBWHY-UHFFFAOYSA-N
XLogP4.71
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.71
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

N-[5-[[[amino-(tert-butylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094528
N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094514
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
N-[5-[[[amino-(octylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094525
2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide
CID 111074581
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111087763
N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077678
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085688
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111044906

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 111094511) is N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is CCC(C)c1ccc(N/C(N)=N/Cc2ccc(OC)c(NC(C)=O)c2)cc1.I.
What is the InChIKey of N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is FVLYGQYDMUBWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-5-14(2)17-7-9-18(10-8-17)25-21(22)23-13-16-6-11-20(27-4)19(12-16)24-15(3)26;/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H3,22,23,25);1H.
What are the key properties of N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 111094511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).