4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C21H35IN4O2 — CID 109390559

IUPAC4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NC1CC(OCC)C1(CC)CC.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-21(6-2)17(13-18(21)27-8-4)25-20(23-7-3)24-14-15-9-11-16(12-10-15)19(22)26;/h9-12,17-18H,5-8,13-14H2,1-4H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyIYAWGTLMNLEBSN-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.44
Rot. Bonds9

About 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109390559) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID109390559
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NC1CC(OCC)C1(CC)CC.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-21(6-2)17(13-18(21)27-8-4)25-20(23-7-3)24-14-15-9-11-16(12-10-15)19(22)26;/h9-12,17-18H,5-8,13-14H2,1-4H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyIYAWGTLMNLEBSN-UHFFFAOYSA-N
XLogP3.44
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.44
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

4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110988661
3-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109390645
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109390897
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109390574
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 109390649
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide
CID 109390349
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 111189594
2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047951
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[2-(ethylsulfonylamino)ethyl]guanidine
CID 109390558
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 109390822
4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111852467

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 109390559) is 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NC1CC(OCC)C1(CC)CC.I.
What is the InChIKey of 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is IYAWGTLMNLEBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-5-21(6-2)17(13-18(21)27-8-4)25-20(23-7-3)24-14-15-9-11-16(12-10-15)19(22)26;/h9-12,17-18H,5-8,13-14H2,1-4H3,(H2,22,26)(H2,23,24,25);1H.
What are the key properties of 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109390559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).