1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine

C18H32N4O2 — CID 75496470

IUPAC1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C)on1)NCC(C)(C)CC1CCOCC1
InChIInChI=1S/C18H32N4O2/c1-5-19-17(20-12-16-10-14(2)24-22-16)21-13-18(3,4)11-15-6-8-23-9-7-15/h10,15H,5-9,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyDPVOGUNBSCBZJD-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.88
Rot. Bonds7

About 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine

1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine (PubChem CID 75496470) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
PubChem CID75496470
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C)on1)NCC(C)(C)CC1CCOCC1
InChIInChI=1S/C18H32N4O2/c1-5-19-17(20-12-16-10-14(2)24-22-16)21-13-18(3,4)11-15-6-8-23-9-7-15/h10,15H,5-9,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyDPVOGUNBSCBZJD-UHFFFAOYSA-N
XLogP2.88
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine
CID 116513829
1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
CID 97220760
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111314203
1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide
CID 119151514
1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 116513831
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111837993
3-(2,2-dimethylbutyl)-5-methyl-1,2-oxazole
CID 155129451
2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 86814275
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139959
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647738
1-cyclopentyl-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 110992891
1-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315636

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine (CID 75496470) is 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C)on1)NCC(C)(C)CC1CCOCC1.
What is the InChIKey of 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine?
The InChIKey is DPVOGUNBSCBZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-5-19-17(20-12-16-10-14(2)24-22-16)21-13-18(3,4)11-15-6-8-23-9-7-15/h10,15H,5-9,11-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine?
1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine has a molecular weight of 336.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine is sourced from PubChem (CID 75496470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).