4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C23H40IN5O2 — CID 111874086

IUPAC4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)N1CC(C)OC(C)C1.I
InChIInChI=1S/C23H39N5O2.HI/c1-8-24-22(25-13-19-9-11-20(12-10-19)21(29)27(6)7)26-16-23(4,5)28-14-17(2)30-18(3)15-28;/h9-12,17-18H,8,13-16H2,1-7H3,(H2,24,25,26);1H
InChIKeyUOBRKUVRBKTFBS-UHFFFAOYSA-N
MW545.51 g/mol
LogP2.95
Rot. Bonds7

About 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874086) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874086
Molecular FormulaC23H40IN5O2
Molecular Weight545.51 g/mol
Exact Mass545.22
IUPAC Name4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)N1CC(C)OC(C)C1.I
InChIInChI=1S/C23H39N5O2.HI/c1-8-24-22(25-13-19-9-11-20(12-10-19)21(29)27(6)7)26-16-23(4,5)28-14-17(2)30-18(3)15-28;/h9-12,17-18H,8,13-16H2,1-7H3,(H2,24,25,26);1H
InChIKeyUOBRKUVRBKTFBS-UHFFFAOYSA-N
XLogP2.95
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875188
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898358
4-[[[ethylamino-[(4-methylmorpholin-2-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874822
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970934
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111313785
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151227
4-[[[ethylamino-[[2-methyl-2-(2-methylphenyl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874832
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111314039
1-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874086) is 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)N1CC(C)OC(C)C1.I.
What is the InChIKey of 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is UOBRKUVRBKTFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-8-24-22(25-13-19-9-11-20(12-10-19)21(29)27(6)7)26-16-23(4,5)28-14-17(2)30-18(3)15-28;/h9-12,17-18H,8,13-16H2,1-7H3,(H2,24,25,26);1H.
What are the key properties of 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).