2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

C22H38IN5O2 — CID 111999308

IUPAC2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-4-23-22(25-16-21(29)26-18-9-11-19(28)12-10-18)24-15-20(17(2)3)27-13-7-5-6-8-14-27;/h9-12,17,20,28H,4-8,13-16H2,1-3H3,(H,26,29)(H2,23,24,25);1H
InChIKeyCVRFAJYPMQNZNN-UHFFFAOYSA-N
MW531.48 g/mol
LogP3.40
Rot. Bonds8

About 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (PubChem CID 111999308) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
PubChem CID111999308
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC Name2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-4-23-22(25-16-21(29)26-18-9-11-19(28)12-10-18)24-15-20(17(2)3)27-13-7-5-6-8-14-27;/h9-12,17,20,28H,4-8,13-16H2,1-3H3,(H,26,29)(H2,23,24,25);1H
InChIKeyCVRFAJYPMQNZNN-UHFFFAOYSA-N
XLogP3.40
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide with MolForge

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Related Compounds

2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111937327
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111001371
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111930905
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111930853
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111930361
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111988628
2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111007684
4-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111937154
2-[[ethylamino-(2-methylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111178675
2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111007685
1-ethyl-2-(2-methylpropyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111181002
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 110965522

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (CID 111999308) is 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCC(C(C)C)N1CCCCCC1.I.
What is the InChIKey of 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The InChIKey is CVRFAJYPMQNZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-4-23-22(25-16-21(29)26-18-9-11-19(28)12-10-18)24-15-20(17(2)3)27-13-7-5-6-8-14-27;/h9-12,17,20,28H,4-8,13-16H2,1-3H3,(H,26,29)(H2,23,24,25);1H.
What are the key properties of 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111999308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).