1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C22H30IN3O2 — CID 111184147

IUPAC1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC1(c2ccccc2OC)CC1.I
InChIInChI=1S/C22H29N3O2.HI/c1-4-23-21(24-15-17-9-11-18(26-2)12-10-17)25-16-22(13-14-22)19-7-5-6-8-20(19)27-3;/h5-12H,4,13-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyKVHAATFIBWWCCA-UHFFFAOYSA-N
MW495.41 g/mol
LogP4.11
Rot. Bonds8

About 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111184147) has the molecular formula C22H30IN3O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111184147
Molecular FormulaC22H30IN3O2
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC Name1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC1(c2ccccc2OC)CC1.I
InChIInChI=1S/C22H29N3O2.HI/c1-4-23-21(24-15-17-9-11-18(26-2)12-10-17)25-16-22(13-14-22)19-7-5-6-8-20(19)27-3;/h5-12H,4,13-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyKVHAATFIBWWCCA-UHFFFAOYSA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251022
4-[[[ethylamino-[[1-(2-methoxyphenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873779
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
CID 111844901
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552926
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111999910
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181906
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111200555
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184113
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705394
3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271356
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111184147) is 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCC1(c2ccccc2OC)CC1.I.
What is the InChIKey of 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KVHAATFIBWWCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.HI/c1-4-23-21(24-15-17-9-11-18(26-2)12-10-17)25-16-22(13-14-22)19-7-5-6-8-20(19)27-3;/h5-12H,4,13-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111184147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).