1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C21H33N5O — CID 111676124

IUPAC1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCCCNc1ccccc1
InChIInChI=1S/C21H33N5O/c1-4-17(5-2)20-15-19(27-26-20)16-25-21(22-6-3)24-14-10-13-23-18-11-8-7-9-12-18/h7-9,11-12,15,17,23H,4-6,10,13-14,16H2,1-3H3,(H2,22,24,25)
InChIKeyGDWOKWSLXLZJFQ-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.14
Rot. Bonds11

About 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111676124) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111676124
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCCCNc1ccccc1
InChIInChI=1S/C21H33N5O/c1-4-17(5-2)20-15-19(27-26-20)16-25-21(22-6-3)24-14-10-13-23-18-11-8-7-9-12-18/h7-9,11-12,15,17,23H,4-6,10,13-14,16H2,1-3H3,(H2,22,24,25)
InChIKeyGDWOKWSLXLZJFQ-UHFFFAOYSA-N
XLogP4.14
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.14
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

tert-butyl N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111676304
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676369
1-ethyl-3-(5-methoxypentyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674831
1-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111676301
N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111674796
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674804
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111519133
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675670
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111514120
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676372
1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586945
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine
CID 111465268

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111676124) is 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCCNc1ccccc1.
What is the InChIKey of 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is GDWOKWSLXLZJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-4-17(5-2)20-15-19(27-26-20)16-25-21(22-6-3)24-14-10-13-23-18-11-8-7-9-12-18/h7-9,11-12,15,17,23H,4-6,10,13-14,16H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111676124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).