3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine

C18H29N3O2 — CID 111281369

IUPAC3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1(O)CCCC1)N(C)Cc1ccccc1OC
InChIInChI=1S/C18H29N3O2/c1-4-19-17(20-14-18(22)11-7-8-12-18)21(2)13-15-9-5-6-10-16(15)23-3/h5-6,9-10,22H,4,7-8,11-14H2,1-3H3,(H,19,20)
InChIKeyVKTMCXBAURTMAC-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.40
Rot. Bonds6

About 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine

3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine (PubChem CID 111281369) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
PubChem CID111281369
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1(O)CCCC1)N(C)Cc1ccccc1OC
InChIInChI=1S/C18H29N3O2/c1-4-19-17(20-14-18(22)11-7-8-12-18)21(2)13-15-9-5-6-10-16(15)23-3/h5-6,9-10,22H,4,7-8,11-14H2,1-3H3,(H,19,20)
InChIKeyVKTMCXBAURTMAC-UHFFFAOYSA-N
XLogP2.40
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.40
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'}

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Related Compounds

1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine
CID 111546135
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine
CID 111366951
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497584
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
2-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281735
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine;hydroiodide
CID 111241578
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111282364
N-cyclopropyl-2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
CID 111282550
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282431
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111282651

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine (CID 111281369) is 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine is CCN/C(=N\CC1(O)CCCC1)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
The InChIKey is VKTMCXBAURTMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-19-17(20-14-18(22)11-7-8-12-18)21(2)13-15-9-5-6-10-16(15)23-3/h5-6,9-10,22H,4,7-8,11-14H2,1-3H3,(H,19,20).
What are the key properties of 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine has a molecular weight of 319.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111281369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).