1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C18H29N3O3 — CID 111408721

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NCCCOCC1CCCO1
InChIInChI=1S/C18H29N3O3/c1-2-19-18(21-13-15-6-3-7-16(22)12-15)20-9-5-10-23-14-17-8-4-11-24-17/h3,6-7,12,17,22H,2,4-5,8-11,13-14H2,1H3,(H2,19,20,21)
InChIKeyAKQJLIICNVEACE-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.03
Rot. Bonds9

About 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111408721) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111408721
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NCCCOCC1CCCO1
InChIInChI=1S/C18H29N3O3/c1-2-19-18(21-13-15-6-3-7-16(22)12-15)20-9-5-10-23-14-17-8-4-11-24-17/h3,6-7,12,17,22H,2,4-5,8-11,13-14H2,1H3,(H2,19,20,21)
InChIKeyAKQJLIICNVEACE-UHFFFAOYSA-N
XLogP2.03
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111407799
1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783681
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111408611
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407851
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111407718
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111409469
N-ethyl-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111409721
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408373
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408372
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377399
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967938

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111408721) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1cccc(O)c1)NCCCOCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is AKQJLIICNVEACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-2-19-18(21-13-15-6-3-7-16(22)12-15)20-9-5-10-23-14-17-8-4-11-24-17/h3,6-7,12,17,22H,2,4-5,8-11,13-14H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111408721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).