4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C22H37IN4O2 — CID 111624145

IUPAC4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C22H36N4O2.HI/c1-6-24-21(25-14-16-9-11-17(12-10-16)20(27)23-5)26-15-18-8-7-13-28-19(18)22(2,3)4;/h9-12,18-19H,6-8,13-15H2,1-5H3,(H,23,27)(H2,24,25,26);1H
InChIKeyKEOXFULFAXNOBY-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.56
Rot. Bonds6

About 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111624145) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111624145
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C22H36N4O2.HI/c1-6-24-21(25-14-16-9-11-17(12-10-16)20(27)23-5)26-15-18-8-7-13-28-19(18)22(2,3)4;/h9-12,18-19H,6-8,13-15H2,1-5H3,(H,23,27)(H2,24,25,26);1H
InChIKeyKEOXFULFAXNOBY-UHFFFAOYSA-N
XLogP3.56
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.56
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-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624289
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111623789
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624069
N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111623961
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111623100
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111623809
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111623621
N-[3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111623425
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138693

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111624145) is 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is KEOXFULFAXNOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-6-24-21(25-14-16-9-11-17(12-10-16)20(27)23-5)26-15-18-8-7-13-28-19(18)22(2,3)4;/h9-12,18-19H,6-8,13-15H2,1-5H3,(H,23,27)(H2,24,25,26);1H.
What are the key properties of 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111624145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).