2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide

C23H34IN5O2 — CID 111665303

IUPAC2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C23H33N5O2.HI/c1-4-24-23(25-14-13-21(29)19-10-6-5-7-11-19)26-16-18-9-8-12-20(15-18)27-22(30)17-28(2)3;/h5-12,15,21,29H,4,13-14,16-17H2,1-3H3,(H,27,30)(H2,24,25,26);1H
InChIKeyCZRFZOBJKRTOLY-UHFFFAOYSA-N
MW539.46 g/mol
LogP2.98
Rot. Bonds10

About 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide

2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111665303) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111665303
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC Name2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C23H33N5O2.HI/c1-4-24-23(25-14-13-21(29)19-10-6-5-7-11-19)26-16-18-9-8-12-20(15-18)27-22(30)17-28(2)3;/h5-12,15,21,29H,4,13-14,16-17H2,1-3H3,(H,27,30)(H2,24,25,26);1H
InChIKeyCZRFZOBJKRTOLY-UHFFFAOYSA-N
XLogP2.98
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 52.98
H-Bond Donors ≤ 54
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

N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111665429
2-(dimethylamino)-N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111421490
2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111665507
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111366258
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111231734
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111366259
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111231735
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665453
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111603182
2-(dimethylamino)-N-[3-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111420341
2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111581961
2-(dimethylamino)-N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111909883

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide (CID 111665303) is 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCCC(O)c1ccccc1.I.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is CZRFZOBJKRTOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-4-24-23(25-14-13-21(29)19-10-6-5-7-11-19)26-16-18-9-8-12-20(15-18)27-22(30)17-28(2)3;/h5-12,15,21,29H,4,13-14,16-17H2,1-3H3,(H,27,30)(H2,24,25,26);1H.
What are the key properties of 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111665303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).