1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine

C16H25N3O3 — CID 111078463

IUPAC1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(O)CCCCC2)cc1OC
InChIInChI=1S/C16H25N3O3/c1-21-13-7-6-12(10-14(13)22-2)19-15(17)18-11-16(20)8-4-3-5-9-16/h6-7,10,20H,3-5,8-9,11H2,1-2H3,(H3,17,18,19)
InChIKeyAGKIWXTTYHQUQT-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.13
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine (PubChem CID 111078463) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
PubChem CID111078463
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(O)CCCCC2)cc1OC
InChIInChI=1S/C16H25N3O3/c1-21-13-7-6-12(10-14(13)22-2)19-15(17)18-11-16(20)8-4-3-5-9-16/h6-7,10,20H,3-5,8-9,11H2,1-2H3,(H3,17,18,19)
InChIKeyAGKIWXTTYHQUQT-UHFFFAOYSA-N
XLogP2.13
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111601195
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078471
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111821084
1-(3-ethylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088645
1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 122081931
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol
CID 65211407
1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
CID 120602960
1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823252
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine (CID 111078463) is 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine is COc1ccc(N/C(N)=N/CC2(O)CCCCC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The InChIKey is AGKIWXTTYHQUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-21-13-7-6-12(10-14(13)22-2)19-15(17)18-11-16(20)8-4-3-5-9-16/h6-7,10,20H,3-5,8-9,11H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine has a molecular weight of 307.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine is sourced from PubChem (CID 111078463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).