1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine

C21H26ClN3O2 — CID 111988197

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-3-23-20(24-13-15-6-4-9-18(27-2)19(15)26)25-14-21(10-11-21)16-7-5-8-17(22)12-16/h4-9,12,26H,3,10-11,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyLBAADZSWHJJXJP-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.84
Rot. Bonds7

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine (PubChem CID 111988197) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
PubChem CID111988197
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-3-23-20(24-13-15-6-4-9-18(27-2)19(15)26)25-14-21(10-11-21)16-7-5-8-17(22)12-16/h4-9,12,26H,3,10-11,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyLBAADZSWHJJXJP-UHFFFAOYSA-N
XLogP3.84
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111988196
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111319669
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111640246
2-[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111640297
3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111639722
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111640228
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111996893
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
2-[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111986305
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine (CID 111988197) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1O)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The InChIKey is LBAADZSWHJJXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-3-23-20(24-13-15-6-4-9-18(27-2)19(15)26)25-14-21(10-11-21)16-7-5-8-17(22)12-16/h4-9,12,26H,3,10-11,13-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine has a molecular weight of 387.91 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111988197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).