2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine

C21H29N3O4 — CID 52527020

IUPAC2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/C[C@H](O)COCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H29N3O4/c1-26-19-7-3-16(4-8-19)11-12-23-21(22)24-13-18(25)15-28-14-17-5-9-20(27-2)10-6-17/h3-10,18,25H,11-15H2,1-2H3,(H3,22,23,24)/t18-/m0/s1
InChIKeyCCUCXYRUJFYOTH-SFHVURJKSA-N
MW387.48 g/mol
LogP1.73
Rot. Bonds11

About 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine

2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 52527020) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID52527020
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/C[C@H](O)COCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H29N3O4/c1-26-19-7-3-16(4-8-19)11-12-23-21(22)24-13-18(25)15-28-14-17-5-9-20(27-2)10-6-17/h3-10,18,25H,11-15H2,1-2H3,(H3,22,23,24)/t18-/m0/s1
InChIKeyCCUCXYRUJFYOTH-SFHVURJKSA-N
XLogP1.73
TPSA98.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 51135359
2-(3-hydroxy-2-phenylpropyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111799974
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926143
1-[2-(4-methoxyphenyl)ethyl]-2-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 52500269
(4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide
CID 11122591
1-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 110924943
1-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylcyclopentyl)methyl]guanidine
CID 111110207
2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111542698
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
1-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 110935407
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111082460

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine (CID 52527020) is 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/C[C@H](O)COCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is CCUCXYRUJFYOTH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-26-19-7-3-16(4-8-19)11-12-23-21(22)24-13-18(25)15-28-14-17-5-9-20(27-2)10-6-17/h3-10,18,25H,11-15H2,1-2H3,(H3,22,23,24)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 387.48 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 52527020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).