2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

C23H35N5O — CID 109432037

IUPAC2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCCC2)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C23H35N5O/c1-4-24-23(26-16-22-27-18(2)19(3)29-22)25-15-20-9-11-21(12-10-20)17-28-13-7-5-6-8-14-28/h9-12H,4-8,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyBHUWHAISIKVIIT-UHFFFAOYSA-N
MW397.57 g/mol
LogP3.92
Rot. Bonds7

About 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 109432037) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
PubChem CID109432037
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCCC2)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C23H35N5O/c1-4-24-23(26-16-22-27-18(2)19(3)29-22)25-15-20-9-11-21(12-10-20)17-28-13-7-5-6-8-14-28/h9-12H,4-8,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyBHUWHAISIKVIIT-UHFFFAOYSA-N
XLogP3.92
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.92
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109431990
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111776837
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394036
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111601991
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429918
1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411207
1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 109430415
4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873107
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 109429867
1-ethyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787452
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109431870

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 109432037) is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(CN2CCCCCC2)cc1)NCc1nc(C)c(C)o1.
What is the InChIKey of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The InChIKey is BHUWHAISIKVIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-4-24-23(26-16-22-27-18(2)19(3)29-22)25-15-20-9-11-21(12-10-20)17-28-13-7-5-6-8-14-28/h9-12H,4-8,13-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 397.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109432037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).