4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C23H40IN5O — CID 111874386

IUPAC4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-7-24-22(26-17-23(28(5)6)14-8-9-18(2)15-23)25-16-19-10-12-20(13-11-19)21(29)27(3)4;/h10-13,18H,7-9,14-17H2,1-6H3,(H2,24,25,26);1H
InChIKeyPOVLMWOGWGJYFE-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.57
Rot. Bonds7

About 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874386) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874386
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-7-24-22(26-17-23(28(5)6)14-8-9-18(2)15-23)25-16-19-10-12-20(13-11-19)21(29)27(3)4;/h10-13,18H,7-9,14-17H2,1-6H3,(H2,24,25,26);1H
InChIKeyPOVLMWOGWGJYFE-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'}

Analyze 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide with MolForge

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Related Compounds

1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110939005
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874866
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
CID 111874867
4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875188
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951967
4-[[[[3-[cyclohexyl(methyl)amino]propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873474
4-[[[ethylamino-[2-(2-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874190
4-[[[ethylamino-[4-(4-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873085

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874386) is 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1(N(C)C)CCCC(C)C1.I.
What is the InChIKey of 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is POVLMWOGWGJYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-7-24-22(26-17-23(28(5)6)14-8-9-18(2)15-23)25-16-19-10-12-20(13-11-19)21(29)27(3)4;/h10-13,18H,7-9,14-17H2,1-6H3,(H2,24,25,26);1H.
What are the key properties of 4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)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-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).