3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C23H32IN5O2 — CID 111668061

IUPAC3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C23H31N5O2.HI/c1-4-24-23(27-16-15-25-21(29)19-10-6-5-7-11-19)26-14-13-18-9-8-12-20(17-18)22(30)28(2)3;/h5-12,17H,4,13-16H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyMIHBNDGBAJRANW-UHFFFAOYSA-N
MW537.45 g/mol
LogP2.53
Rot. Bonds9

About 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111668061) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111668061
Molecular FormulaC23H32IN5O2
Molecular Weight537.45 g/mol
Exact Mass537.16
IUPAC Name3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C23H31N5O2.HI/c1-4-24-23(27-16-15-25-21(29)19-10-6-5-7-11-19)26-14-13-18-9-8-12-20(17-18)22(30)28(2)3;/h5-12,17H,4,13-16H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyMIHBNDGBAJRANW-UHFFFAOYSA-N
XLogP2.53
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
N-[2-[[N'-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111669697
3-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667855
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669460
3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670528
3-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667861
3-[2-[[ethylamino-[2-(N-ethyl-2-methylanilino)ethylamino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670007
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667870
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668685

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111668061) is 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is MIHBNDGBAJRANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-4-24-23(27-16-15-25-21(29)19-10-6-5-7-11-19)26-14-13-18-9-8-12-20(17-18)22(30)28(2)3;/h5-12,17H,4,13-16H2,1-3H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111668061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).