2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

C23H32IN5O2 — CID 111985242

IUPAC2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C23H31N5O2.HI/c1-2-24-23(26-16-22(30)27-19-10-12-21(29)13-11-19)25-15-20-9-6-14-28(20)17-18-7-4-3-5-8-18;/h3-5,7-8,10-13,20,29H,2,6,9,14-17H2,1H3,(H,27,30)(H2,24,25,26);1H
InChIKeyJBJPOEADHRGZBP-UHFFFAOYSA-N
MW537.45 g/mol
LogP3.17
Rot. Bonds8

About 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (PubChem CID 111985242) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
PubChem CID111985242
Molecular FormulaC23H32IN5O2
Molecular Weight537.45 g/mol
Exact Mass537.16
IUPAC Name2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C23H31N5O2.HI/c1-2-24-23(26-16-22(30)27-19-10-12-21(29)13-11-19)25-15-20-9-6-14-28(20)17-18-7-4-3-5-8-18;/h3-5,7-8,10-13,20,29H,2,6,9,14-17H2,1H3,(H,27,30)(H2,24,25,26);1H
InChIKeyJBJPOEADHRGZBP-UHFFFAOYSA-N
XLogP3.17
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 53.17
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'}

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Related Compounds

2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111582964
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111583204
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111985456
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111583851
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 111583330
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
2-[[ethylamino-[2-(2-ethylpiperidin-1-yl)ethylamino]methylidene]amino]-N-phenylacetamide
CID 111568443
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583131
N'-(4-acetamidophenyl)-N-[(1-benzylpyrrolidin-2-yl)methyl]oxamide
CID 166207297
2-[[ethylamino-(2-phenylmethoxyethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111989258
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111583496

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (CID 111985242) is 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCC1CCCN1Cc1ccccc1.I.
What is the InChIKey of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The InChIKey is JBJPOEADHRGZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-2-24-23(26-16-22(30)27-19-10-12-21(29)13-11-19)25-15-20-9-6-14-28(20)17-18-7-4-3-5-8-18;/h3-5,7-8,10-13,20,29H,2,6,9,14-17H2,1H3,(H,27,30)(H2,24,25,26);1H.
What are the key properties of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111985242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).