2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C22H30IN3O3 — CID 111811931

IUPAC2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(OC3CCCCC3)c2)cc1OC.I
InChIInChI=1S/C22H29N3O3.HI/c1-26-20-12-11-17(14-21(20)27-2)25-22(23)24-15-16-7-6-10-19(13-16)28-18-8-4-3-5-9-18;/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3,(H3,23,24,25);1H
InChIKeyRKYRZJUBKFBMQH-UHFFFAOYSA-N
MW511.40 g/mol
LogP4.96
Rot. Bonds7

About 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111811931) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111811931
Molecular FormulaC22H30IN3O3
Molecular Weight511.40 g/mol
Exact Mass511.13
IUPAC Name2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(OC3CCCCC3)c2)cc1OC.I
InChIInChI=1S/C22H29N3O3.HI/c1-26-20-12-11-17(14-21(20)27-2)25-22(23)24-15-16-7-6-10-19(13-16)28-18-8-4-3-5-9-18;/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3,(H3,23,24,25);1H
InChIKeyRKYRZJUBKFBMQH-UHFFFAOYSA-N
XLogP4.96
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.96
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

2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071478
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111096254
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111808125
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine
CID 111096255
1-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077678
1-(3-chloro-4-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048091
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111811931) is 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2cccc(OC3CCCCC3)c2)cc1OC.I.
What is the InChIKey of 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is RKYRZJUBKFBMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-26-20-12-11-17(14-21(20)27-2)25-22(23)24-15-16-7-6-10-19(13-16)28-18-8-4-3-5-9-18;/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111811931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).