2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine

C22H32N4O — CID 111595594

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1CCCc2ccccc21
InChIInChI=1S/C22H32N4O/c1-5-23-21(26-15-20-24-14-19(27-20)22(2,3)4)25-13-17-11-8-10-16-9-6-7-12-18(16)17/h6-7,9,12,14,17H,5,8,10-11,13,15H2,1-4H3,(H2,23,25,26)
InChIKeyYEJJNHIDMLUXAD-UHFFFAOYSA-N
MW368.53 g/mol
LogP4.15
Rot. Bonds5

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine (PubChem CID 111595594) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
PubChem CID111595594
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1CCCc2ccccc21
InChIInChI=1S/C22H32N4O/c1-5-23-21(26-15-20-24-14-19(27-20)22(2,3)4)25-13-17-11-8-10-16-9-6-7-12-18(16)17/h6-7,9,12,14,17H,5,8,10-11,13,15H2,1-4H3,(H2,23,25,26)
InChIKeyYEJJNHIDMLUXAD-UHFFFAOYSA-N
XLogP4.15
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine (CID 111595594) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1CCCc2ccccc21.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine?
The InChIKey is YEJJNHIDMLUXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-5-23-21(26-15-20-24-14-19(27-20)22(2,3)4)25-13-17-11-8-10-16-9-6-7-12-18(16)17/h6-7,9,12,14,17H,5,8,10-11,13,15H2,1-4H3,(H2,23,25,26).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine has a molecular weight of 368.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine is sourced from PubChem (CID 111595594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).