4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C26H38IN5O — CID 111874482

IUPAC4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1CCN(CCc2ccccc2)C1.I
InChIInChI=1S/C26H37N5O.HI/c1-4-27-26(28-18-22-10-12-24(13-11-22)25(32)30(2)3)29-19-23-15-17-31(20-23)16-14-21-8-6-5-7-9-21;/h5-13,23H,4,14-20H2,1-3H3,(H2,27,28,29);1H
InChIKeyBMEJUOLPNVJGTG-UHFFFAOYSA-N
MW563.53 g/mol
LogP3.63
Rot. Bonds9

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

4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874482) has the molecular formula C26H38IN5O and a molecular weight of 563.53 g/mol. Its IUPAC name is 4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874482
Molecular FormulaC26H38IN5O
Molecular Weight563.53 g/mol
Exact Mass563.21
IUPAC Name4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1CCN(CCc2ccccc2)C1.I
InChIInChI=1S/C26H37N5O.HI/c1-4-27-26(28-18-22-10-12-24(13-11-22)25(32)30(2)3)29-19-23-15-17-31(20-23)16-14-21-8-6-5-7-9-21;/h5-13,23H,4,14-20H2,1-3H3,(H2,27,28,29);1H
InChIKeyBMEJUOLPNVJGTG-UHFFFAOYSA-N
XLogP3.63
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 53.63
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-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874449
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111929374
1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570239
N-tert-butyl-2-[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]acetamide
CID 111383822
4-[[[ethylamino-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873441
4-[[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874855
4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875449
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111893443
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
4-[[[ethylamino-[(4-methylmorpholin-2-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874822

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874482) is 4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1CCN(CCc2ccccc2)C1.I.
What is the InChIKey of 4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is BMEJUOLPNVJGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.HI/c1-4-27-26(28-18-22-10-12-24(13-11-22)25(32)30(2)3)29-19-23-15-17-31(20-23)16-14-21-8-6-5-7-9-21;/h5-13,23H,4,14-20H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).