4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C24H39IN6O2 — CID 111567078

IUPAC4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCN1CCN(C(=O)C2CCC2)CC1.I
InChIInChI=1S/C24H38N6O2.HI/c1-4-25-24(27-18-19-8-10-21(11-9-19)22(31)28(2)3)26-12-13-29-14-16-30(17-15-29)23(32)20-6-5-7-20;/h8-11,20H,4-7,12-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyOLJLYBXOCPPGRE-UHFFFAOYSA-N
MW570.52 g/mol
LogP2.01
Rot. Bonds8

About 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111567078) has the molecular formula C24H39IN6O2 and a molecular weight of 570.52 g/mol. Its IUPAC name is 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111567078
Molecular FormulaC24H39IN6O2
Molecular Weight570.52 g/mol
Exact Mass570.22
IUPAC Name4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCN1CCN(C(=O)C2CCC2)CC1.I
InChIInChI=1S/C24H38N6O2.HI/c1-4-25-24(27-18-19-8-10-21(11-9-19)22(31)28(2)3)26-12-13-29-14-16-30(17-15-29)23(32)20-6-5-7-20;/h8-11,20H,4-7,12-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyOLJLYBXOCPPGRE-UHFFFAOYSA-N
XLogP2.01
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 52.01
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-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120
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-[[[ethylamino-[2-(2-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874190
4-[[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875156
4-[[[ethylamino-[3-(4-methyl-1,4-diazepan-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875132
4-[[[ethylamino-[4-(4-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873085
4-[[[ethylamino-[4-(2-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874492
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111839001
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]benzamide
CID 111415349
4-[[[ethylamino-[[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873784
4-[[[[3-[cyclohexyl(methyl)amino]propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873474

Frequently Asked Questions

What is the IUPAC name of 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111567078) is 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCN1CCN(C(=O)C2CCC2)CC1.I.
What is the InChIKey of 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is OLJLYBXOCPPGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O2.HI/c1-4-25-24(27-18-19-8-10-21(11-9-19)22(31)28(2)3)26-12-13-29-14-16-30(17-15-29)23(32)20-6-5-7-20;/h8-11,20H,4-7,12-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 570.52 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111567078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).