4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C25H38IN5O — CID 111011280

IUPAC4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(c1ccccc1)N(CC)CC.I
InChIInChI=1S/C25H37N5O.HI/c1-6-26-25(27-18-20-14-16-22(17-15-20)24(31)29(4)5)28-19-23(30(7-2)8-3)21-12-10-9-11-13-21;/h9-17,23H,6-8,18-19H2,1-5H3,(H2,26,27,28);1H
InChIKeyMFWQIBKHJUYMKO-UHFFFAOYSA-N
MW551.52 g/mol
LogP4.14
Rot. Bonds10

About 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111011280) has the molecular formula C25H38IN5O and a molecular weight of 551.52 g/mol. Its IUPAC name is 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111011280
Molecular FormulaC25H38IN5O
Molecular Weight551.52 g/mol
Exact Mass551.21
IUPAC Name4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(c1ccccc1)N(CC)CC.I
InChIInChI=1S/C25H37N5O.HI/c1-6-26-25(27-18-20-14-16-22(17-15-20)24(31)29(4)5)28-19-23(30(7-2)8-3)21-12-10-9-11-13-21;/h9-17,23H,6-8,18-19H2,1-5H3,(H2,26,27,28);1H
InChIKeyMFWQIBKHJUYMKO-UHFFFAOYSA-N
XLogP4.14
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 54.14
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-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111233753
4-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110950069
2-[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111011119
methyl 3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111875112
4-[[[[3-[benzyl(methyl)amino]propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875088
4-[[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875437
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111998623
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
4-[[[(2,2-diphenylethylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111356892
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111247979
4-[[[ethylamino-[[2-(methoxymethyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874508

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111011280) is 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(c1ccccc1)N(CC)CC.I.
What is the InChIKey of 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is MFWQIBKHJUYMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O.HI/c1-6-26-25(27-18-20-14-16-22(17-15-20)24(31)29(4)5)28-19-23(30(7-2)8-3)21-12-10-9-11-13-21;/h9-17,23H,6-8,18-19H2,1-5H3,(H2,26,27,28);1H.
What are the key properties of 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111011280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).