N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

C19H28IN5O — CID 120822845

IUPACN'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
SMILESCCc1nc2cc(C/N=C(\N)N3CCOC(C)C3)ccc2n1C1CC1.I
InChIInChI=1S/C19H27N5O.HI/c1-3-18-22-16-10-14(4-7-17(16)24(18)15-5-6-15)11-21-19(20)23-8-9-25-13(2)12-23;/h4,7,10,13,15H,3,5-6,8-9,11-12H2,1-2H3,(H2,20,21);1H
InChIKeyXVHMEUTXXOMXBQ-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.09
Rot. Bonds4

About N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (PubChem CID 120822845) has the molecular formula C19H28IN5O and a molecular weight of 469.37 g/mol. Its IUPAC name is N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
PubChem CID120822845
Molecular FormulaC19H28IN5O
Molecular Weight469.37 g/mol
Exact Mass469.13
IUPAC NameN'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
SMILESCCc1nc2cc(C/N=C(\N)N3CCOC(C)C3)ccc2n1C1CC1.I
InChIInChI=1S/C19H27N5O.HI/c1-3-18-22-16-10-14(4-7-17(16)24(18)15-5-6-15)11-21-19(20)23-8-9-25-13(2)12-23;/h4,7,10,13,15H,3,5-6,8-9,11-12H2,1-2H3,(H2,20,21);1H
InChIKeyXVHMEUTXXOMXBQ-UHFFFAOYSA-N
XLogP3.09
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (CID 120822845) is N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is CCc1nc2cc(C/N=C(\N)N3CCOC(C)C3)ccc2n1C1CC1.I.
What is the InChIKey of N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The InChIKey is XVHMEUTXXOMXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.HI/c1-3-18-22-16-10-14(4-7-17(16)24(18)15-5-6-15)11-21-19(20)23-8-9-25-13(2)12-23;/h4,7,10,13,15H,3,5-6,8-9,11-12H2,1-2H3,(H2,20,21);1H.
What are the key properties of N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120822845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).