1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H36IN5O2 — CID 111594383

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C23H35N5O2.HI/c1-5-24-22(27-16-21-25-15-20(30-21)23(2,3)4)26-14-18-6-8-19(9-7-18)17-28-10-12-29-13-11-28;/h6-9,15H,5,10-14,16-17H2,1-4H3,(H2,24,26,27);1H
InChIKeyBIBWKSHVBBTEBT-UHFFFAOYSA-N
MW541.48 g/mol
LogP3.68
Rot. Bonds7

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111594383) has the molecular formula C23H36IN5O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111594383
Molecular FormulaC23H36IN5O2
Molecular Weight541.48 g/mol
Exact Mass541.19
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C23H35N5O2.HI/c1-5-24-22(27-16-21-25-15-20(30-21)23(2,3)4)26-14-18-6-8-19(9-7-18)17-28-10-12-29-13-11-28;/h6-9,15H,5,10-14,16-17H2,1-4H3,(H2,24,26,27);1H
InChIKeyBIBWKSHVBBTEBT-UHFFFAOYSA-N
XLogP3.68
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111594283
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111593467
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111594387
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111592940
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine
CID 111593838
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111132165
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111593669
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111595659
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111595016
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111592978
N-[4-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111593823
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848824

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111594383) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BIBWKSHVBBTEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2.HI/c1-5-24-22(27-16-21-25-15-20(30-21)23(2,3)4)26-14-18-6-8-19(9-7-18)17-28-10-12-29-13-11-28;/h6-9,15H,5,10-14,16-17H2,1-4H3,(H2,24,26,27);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111594383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).