1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C26H34IN5O — CID 111577526

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C26H33N5O.HI/c1-3-27-26(30-17-24-9-4-5-10-25(24)32-19-21-11-12-21)29-16-22-7-6-8-23(15-22)18-31-14-13-28-20(31)2;/h4-10,13-15,21H,3,11-12,16-19H2,1-2H3,(H2,27,29,30);1H
InChIKeyJAFJIIDFZHMABU-UHFFFAOYSA-N
MW559.50 g/mol
LogP4.90
Rot. Bonds10

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111577526) has the molecular formula C26H34IN5O and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111577526
Molecular FormulaC26H34IN5O
Molecular Weight559.50 g/mol
Exact Mass559.18
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C26H33N5O.HI/c1-3-27-26(30-17-24-9-4-5-10-25(24)32-19-21-11-12-21)29-16-22-7-6-8-23(15-22)18-31-14-13-28-20(31)2;/h4-10,13-15,21H,3,11-12,16-19H2,1-2H3,(H2,27,29,30);1H
InChIKeyJAFJIIDFZHMABU-UHFFFAOYSA-N
XLogP4.90
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 54.90
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

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111577527
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111217068
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111577291
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339766
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111879975
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111938594
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111577514
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111576636
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111577280
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111576637
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647402
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416070

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111577526) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JAFJIIDFZHMABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O.HI/c1-3-27-26(30-17-24-9-4-5-10-25(24)32-19-21-11-12-21)29-16-22-7-6-8-23(15-22)18-31-14-13-28-20(31)2;/h4-10,13-15,21H,3,11-12,16-19H2,1-2H3,(H2,27,29,30);1H.
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 559.50 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111577526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).