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

C24H34IN5O — CID 111873810

IUPAC4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)N1CCc2ccccc21.I
InChIInChI=1S/C24H33N5O.HI/c1-5-25-24(27-17-19-10-12-21(13-11-19)23(30)28(3)4)26-16-18(2)29-15-14-20-8-6-7-9-22(20)29;/h6-13,18H,5,14-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyGOCNMPDUXBWSBL-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.51
Rot. Bonds7

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

4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873810) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is 4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873810
Molecular FormulaC24H34IN5O
Molecular Weight535.47 g/mol
Exact Mass535.18
IUPAC Name4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)N1CCc2ccccc21.I
InChIInChI=1S/C24H33N5O.HI/c1-5-25-24(27-17-19-10-12-21(13-11-19)23(30)28(3)4)26-16-18(2)29-15-14-20-8-6-7-9-22(20)29;/h6-13,18H,5,14-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyGOCNMPDUXBWSBL-UHFFFAOYSA-N
XLogP3.51
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.51
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875409
4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873339
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120
methyl 3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111875112
4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111011280
4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111998623
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671531
4-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110950069
2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929048
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801
4-[[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873436

Frequently Asked Questions

What is the IUPAC name of 4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873810) is 4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)N1CCc2ccccc21.I.
What is the InChIKey of 4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is GOCNMPDUXBWSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-5-25-24(27-17-19-10-12-21(13-11-19)23(30)28(3)4)26-16-18(2)29-15-14-20-8-6-7-9-22(20)29;/h6-13,18H,5,14-17H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).