2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C25H33IN6O2 — CID 110047789

IUPAC2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)Cc2ncc(-c3ccccc3)[nH]2)cc1.I
InChIInChI=1S/C25H32N6O2.HI/c1-30(2)24(32)17-28-25(26-15-14-19-10-12-21(33-4)13-11-19)31(3)18-23-27-16-22(29-23)20-8-6-5-7-9-20;/h5-13,16H,14-15,17-18H2,1-4H3,(H,26,28)(H,27,29);1H
InChIKeyNBKVKNYQGJJATF-UHFFFAOYSA-N
MW576.48 g/mol
LogP3.41
Rot. Bonds9

About 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047789) has the molecular formula C25H33IN6O2 and a molecular weight of 576.48 g/mol. Its IUPAC name is 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110047789
Molecular FormulaC25H33IN6O2
Molecular Weight576.48 g/mol
Exact Mass576.17
IUPAC Name2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)Cc2ncc(-c3ccccc3)[nH]2)cc1.I
InChIInChI=1S/C25H32N6O2.HI/c1-30(2)24(32)17-28-25(26-15-14-19-10-12-21(33-4)13-11-19)31(3)18-23-27-16-22(29-23)20-8-6-5-7-9-20;/h5-13,16H,14-15,17-18H2,1-4H3,(H,26,28)(H,27,29);1H
InChIKeyNBKVKNYQGJJATF-UHFFFAOYSA-N
XLogP3.41
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
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

2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111541834
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 110060111
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382166
2-[[[2-[(4-methoxyphenyl)methoxy]ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037046
2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110045601
2-[[[2-(4-methoxyphenyl)ethylamino]-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111494788
2-[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111272163
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
2-[[[2-(4-methoxyphenyl)ethylamino]-(pentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538212
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111182238
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine
CID 110060114
2-[[[2-(4-methoxyphenyl)ethylamino]-[(2-methyl-3-phenylmethoxypropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111670931

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047789) is 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)Cc2ncc(-c3ccccc3)[nH]2)cc1.I.
What is the InChIKey of 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NBKVKNYQGJJATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2.HI/c1-30(2)24(32)17-28-25(26-15-14-19-10-12-21(33-4)13-11-19)31(3)18-23-27-16-22(29-23)20-8-6-5-7-9-20;/h5-13,16H,14-15,17-18H2,1-4H3,(H,26,28)(H,27,29);1H.
What are the key properties of 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 576.48 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).