1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C18H25ClN4O2 — CID 111985475

IUPAC1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN4O2/c1-4-20-18(21-10-15-9-16(12(2)3)23-25-15)22-11-17(24)13-5-7-14(19)8-6-13/h5-9,12,17,24H,4,10-11H2,1-3H3,(H2,20,21,22)
InChIKeyDDKLJAHFSZAMAS-UHFFFAOYSA-N
MW364.88 g/mol
LogP3.24
Rot. Bonds7

About 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111985475) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111985475
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN4O2/c1-4-20-18(21-10-15-9-16(12(2)3)23-25-15)22-11-17(24)13-5-7-14(19)8-6-13/h5-9,12,17,24H,4,10-11H2,1-3H3,(H2,20,21,22)
InChIKeyDDKLJAHFSZAMAS-UHFFFAOYSA-N
XLogP3.24
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.24
H-Bond Donors ≤ 53
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-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 109493665
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 109493664
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586022
1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586945
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111791923
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587571
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111791922
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584888
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258351
3,4-dichloro-N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111587469
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431547

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111985475) is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(C)C)no1)NCC(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is DDKLJAHFSZAMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c1-4-20-18(21-10-15-9-16(12(2)3)23-25-15)22-11-17(24)13-5-7-14(19)8-6-13/h5-9,12,17,24H,4,10-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 364.88 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111985475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).