2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

C24H34IN3O4 — CID 111983408

IUPAC2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCC(O)c1cc(OC)cc(OC)c1.I
InChIInChI=1S/C24H33N3O4.HI/c1-4-25-24(26-14-18-7-5-6-8-23(18)31-16-17-9-10-17)27-15-22(28)19-11-20(29-2)13-21(12-19)30-3;/h5-8,11-13,17,22,28H,4,9-10,14-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyRJPBGDAUSJPPSN-UHFFFAOYSA-N
MW555.46 g/mol
LogP3.90
Rot. Bonds11

About 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111983408) has the molecular formula C24H34IN3O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
PubChem CID111983408
Molecular FormulaC24H34IN3O4
Molecular Weight555.46 g/mol
Exact Mass555.16
IUPAC Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCC(O)c1cc(OC)cc(OC)c1.I
InChIInChI=1S/C24H33N3O4.HI/c1-4-25-24(26-14-18-7-5-6-8-23(18)31-16-17-9-10-17)27-15-22(28)19-11-20(29-2)13-21(12-19)30-3;/h5-8,11-13,17,22,28H,4,9-10,14-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyRJPBGDAUSJPPSN-UHFFFAOYSA-N
XLogP3.90
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 53.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111757247
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111577237
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111986047
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111576912
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111576886
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111576683
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111998953
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111757289

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (CID 111983408) is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC1CC1)NCC(O)c1cc(OC)cc(OC)c1.I.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is RJPBGDAUSJPPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4.HI/c1-4-25-24(26-14-18-7-5-6-8-23(18)31-16-17-9-10-17)27-15-22(28)19-11-20(29-2)13-21(12-19)30-3;/h5-8,11-13,17,22,28H,4,9-10,14-16H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 555.46 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111983408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).