4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C23H40IN5O — CID 111875188

IUPAC4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)N1CCCC(C)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-7-24-22(26-17-23(3,4)28-14-8-9-18(2)16-28)25-15-19-10-12-20(13-11-19)21(29)27(5)6;/h10-13,18H,7-9,14-17H2,1-6H3,(H2,24,25,26);1H
InChIKeyAKBLYUDGLRHAOP-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.57
Rot. Bonds7

About 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111875188) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111875188
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)N1CCCC(C)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-7-24-22(26-17-23(3,4)28-14-8-9-18(2)16-28)25-15-19-10-12-20(13-11-19)21(29)27(5)6;/h10-13,18H,7-9,14-17H2,1-6H3,(H2,24,25,26);1H
InChIKeyAKBLYUDGLRHAOP-UHFFFAOYSA-N
XLogP3.57
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
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-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874086
4-[[[ethylamino-[[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873784
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874866
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874867
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670761
4-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111320298
1-ethyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013308
4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874386
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365784
4-[[[ethylamino-[2-(2-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874190
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111536183

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111875188) is 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)N1CCCC(C)C1.I.
What is the InChIKey of 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is AKBLYUDGLRHAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-7-24-22(26-17-23(3,4)28-14-8-9-18(2)16-28)25-15-19-10-12-20(13-11-19)21(29)27(5)6;/h10-13,18H,7-9,14-17H2,1-6H3,(H2,24,25,26);1H.
What are the key properties of 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111875188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).