1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

C21H35N3O5 — CID 111408743

IUPAC1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCCOCC1CCCO1
InChIInChI=1S/C21H35N3O5/c1-5-22-21(23-11-7-12-28-15-17-8-6-13-29-17)24-14-16-9-10-18(25-2)20(27-4)19(16)26-3/h9-10,17H,5-8,11-15H2,1-4H3,(H2,22,23,24)
InChIKeyMSFBWJOBBABYBU-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.35
Rot. Bonds12

About 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111408743) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111408743
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCCOCC1CCCO1
InChIInChI=1S/C21H35N3O5/c1-5-22-21(23-11-7-12-28-15-17-8-6-13-29-17)24-14-16-9-10-18(25-2)20(27-4)19(16)26-3/h9-10,17H,5-8,11-15H2,1-4H3,(H2,22,23,24)
InChIKeyMSFBWJOBBABYBU-UHFFFAOYSA-N
XLogP2.35
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111564198
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368280
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377399
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408901
N-ethyl-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111409721
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111340234
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407625
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111409469
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408373
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 110924701
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111407613
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408372

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111408743) is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCCOCC1CCCO1.
What is the InChIKey of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is MSFBWJOBBABYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5/c1-5-22-21(23-11-7-12-28-15-17-8-6-13-29-17)24-14-16-9-10-18(25-2)20(27-4)19(16)26-3/h9-10,17H,5-8,11-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 409.53 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111408743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).