2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide

C18H37IN4O2 — CID 111624445

IUPAC2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C18H36N4O2.HI/c1-6-10-20-15(23)13-22-17(19-7-2)21-12-14-9-8-11-24-16(14)18(3,4)5;/h14,16H,6-13H2,1-5H3,(H,20,23)(H2,19,21,22);1H
InChIKeyVOQMRPGTUDKGNU-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.53
Rot. Bonds7

About 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide

2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide (PubChem CID 111624445) has the molecular formula C18H37IN4O2 and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
PubChem CID111624445
Molecular FormulaC18H37IN4O2
Molecular Weight468.42 g/mol
Exact Mass468.20
IUPAC Name2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C18H36N4O2.HI/c1-6-10-20-15(23)13-22-17(19-7-2)21-12-14-9-8-11-24-16(14)18(3,4)5;/h14,16H,6-13H2,1-5H3,(H,20,23)(H2,19,21,22);1H
InChIKeyVOQMRPGTUDKGNU-UHFFFAOYSA-N
XLogP2.53
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.53
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'}

Analyze 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111623207
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624289
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111622890
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111624145
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111623190
2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide
CID 111816155
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111383507
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111623604

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide (CID 111624445) is 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)C/N=C(\NCC)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
The InChIKey is VOQMRPGTUDKGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2.HI/c1-6-10-20-15(23)13-22-17(19-7-2)21-12-14-9-8-11-24-16(14)18(3,4)5;/h14,16H,6-13H2,1-5H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide has a molecular weight of 468.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111624445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).