2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C21H35N3O4 — CID 111646500

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCCOCC1CCOC1
InChIInChI=1S/C21H35N3O4/c1-4-22-21(23-10-6-11-26-15-18-9-12-27-16-18)24-14-17-7-8-19(28-5-2)20(13-17)25-3/h7-8,13,18H,4-6,9-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyHECQBUWIVQVUKP-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.59
Rot. Bonds12

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

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111646500) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111646500
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCCOCC1CCOC1
InChIInChI=1S/C21H35N3O4/c1-4-22-21(23-10-6-11-26-15-18-9-12-27-16-18)24-14-17-7-8-19(28-5-2)20(13-17)25-3/h7-8,13,18H,4-6,9-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyHECQBUWIVQVUKP-UHFFFAOYSA-N
XLogP2.59
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647787
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642592
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645833
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647652
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111390593
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111646472
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
methyl N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111645894
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646829

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111646500) is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCCOCC1CCOC1.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is HECQBUWIVQVUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-4-22-21(23-10-6-11-26-15-18-9-12-27-16-18)24-14-17-7-8-19(28-5-2)20(13-17)25-3/h7-8,13,18H,4-6,9-12,14-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 393.53 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111646500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).