1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide

C23H40IN3O3 — CID 109477877

IUPAC1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCCOC)c1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C23H39N3O3.HI/c1-3-24-22(26-19-23(13-14-27)11-5-4-6-12-23)25-18-20-9-7-10-21(17-20)29-16-8-15-28-2;/h7,9-10,17,27H,3-6,8,11-16,18-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyYCCPZIVJBWQQRE-UHFFFAOYSA-N
MW533.50 g/mol
LogP4.11
Rot. Bonds12

About 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109477877) has the molecular formula C23H40IN3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID109477877
Molecular FormulaC23H40IN3O3
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCCOC)c1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C23H39N3O3.HI/c1-3-24-22(26-19-23(13-14-27)11-5-4-6-12-23)25-18-20-9-7-10-21(17-20)29-16-8-15-28-2;/h7,9-10,17,27H,3-6,8,11-16,18-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyYCCPZIVJBWQQRE-UHFFFAOYSA-N
XLogP4.11
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109477510
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109478154
3-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109477719
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477416
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965623
3-[[[ethylamino-[[1-(2-methoxyethyl)cyclopentyl]methylamino]methylidene]amino]methyl]benzamide
CID 109451689
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478017
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415402
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477657
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109477962
1-ethyl-3-(2-ethylbutyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111891732
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 109470854

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide (CID 109477877) is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCCOC)c1)NCC1(CCO)CCCCC1.I.
What is the InChIKey of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YCCPZIVJBWQQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.HI/c1-3-24-22(26-19-23(13-14-27)11-5-4-6-12-23)25-18-20-9-7-10-21(17-20)29-16-8-15-28-2;/h7,9-10,17,27H,3-6,8,11-16,18-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109477877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).