2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H33ClIN7O2 — CID 110049901

IUPAC2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCCN1CCOCC1)N(C)Cc1ncc(Cl)n1C.I
InChIInChI=1S/C18H32ClN7O2.HI/c1-23(2)17(27)13-22-18(20-6-5-7-26-8-10-28-11-9-26)24(3)14-16-21-12-15(19)25(16)4;/h12H,5-11,13-14H2,1-4H3,(H,20,22);1H
InChIKeySUVDZUGZGMHPAF-UHFFFAOYSA-N
MW541.87 g/mol
LogP0.88
Rot. Bonds8

About 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049901) has the molecular formula C18H33ClIN7O2 and a molecular weight of 541.87 g/mol. Its IUPAC name is 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110049901
Molecular FormulaC18H33ClIN7O2
Molecular Weight541.87 g/mol
Exact Mass541.14
IUPAC Name2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCCN1CCOCC1)N(C)Cc1ncc(Cl)n1C.I
InChIInChI=1S/C18H32ClN7O2.HI/c1-23(2)17(27)13-22-18(20-6-5-7-26-8-10-28-11-9-26)24(3)14-16-21-12-15(19)25(16)4;/h12H,5-11,13-14H2,1-4H3,(H,20,22);1H
InChIKeySUVDZUGZGMHPAF-UHFFFAOYSA-N
XLogP0.88
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.87
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049901) is 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCCN1CCOCC1)N(C)Cc1ncc(Cl)n1C.I.
What is the InChIKey of 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is SUVDZUGZGMHPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClN7O2.HI/c1-23(2)17(27)13-22-18(20-6-5-7-26-8-10-28-11-9-26)24(3)14-16-21-12-15(19)25(16)4;/h12H,5-11,13-14H2,1-4H3,(H,20,22);1H.
What are the key properties of 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 541.87 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).