2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C24H30IN5OS — CID 111375388

IUPAC2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(-c2ccccc2)cs1)NCc1ccccc1CN1CCOCC1.I
InChIInChI=1S/C24H29N5OS.HI/c1-25-24(27-16-23-28-22(18-31-23)19-7-3-2-4-8-19)26-15-20-9-5-6-10-21(20)17-29-11-13-30-14-12-29;/h2-10,18H,11-17H2,1H3,(H2,25,26,27);1H
InChIKeyDUXFOSOZFKABSI-UHFFFAOYSA-N
MW563.51 g/mol
LogP4.13
Rot. Bonds7

About 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111375388) has the molecular formula C24H30IN5OS and a molecular weight of 563.51 g/mol. Its IUPAC name is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111375388
Molecular FormulaC24H30IN5OS
Molecular Weight563.51 g/mol
Exact Mass563.12
IUPAC Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(-c2ccccc2)cs1)NCc1ccccc1CN1CCOCC1.I
InChIInChI=1S/C24H29N5OS.HI/c1-25-24(27-16-23-28-22(18-31-23)19-7-3-2-4-8-19)26-15-20-9-5-6-10-21(20)17-29-11-13-30-14-12-29;/h2-10,18H,11-17H2,1H3,(H2,25,26,27);1H
InChIKeyDUXFOSOZFKABSI-UHFFFAOYSA-N
XLogP4.13
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111046238
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552737
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260346
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111869549
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109402949
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982336
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581927
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124330
1-tert-butyl-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966603
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111375388) is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(-c2ccccc2)cs1)NCc1ccccc1CN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is DUXFOSOZFKABSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS.HI/c1-25-24(27-16-23-28-22(18-31-23)19-7-3-2-4-8-19)26-15-20-9-5-6-10-21(20)17-29-11-13-30-14-12-29;/h2-10,18H,11-17H2,1H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 563.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111375388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).