1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine

C25H32N4O — CID 109389801

IUPAC1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCc1c(C)noc1C)NCC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N4O/c1-19-24(20(2)30-29-19)15-10-16-27-25(26-3)28-18-23(22-13-8-5-9-14-22)17-21-11-6-4-7-12-21/h4-9,11-14,23H,10,15-18H2,1-3H3,(H2,26,27,28)
InChIKeyMZVOPCMIRRHHRF-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.42
Rot. Bonds9

About 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine

1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine (PubChem CID 109389801) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine
PubChem CID109389801
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCc1c(C)noc1C)NCC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N4O/c1-19-24(20(2)30-29-19)15-10-16-27-25(26-3)28-18-23(22-13-8-5-9-14-22)17-21-11-6-4-7-12-21/h4-9,11-14,23H,10,15-18H2,1-3H3,(H2,26,27,28)
InChIKeyMZVOPCMIRRHHRF-UHFFFAOYSA-N
XLogP4.42
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111760027
1-(2,3-diphenylpropyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 109389328
1-(2,3-diphenylpropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109389315
1-(2,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 109389298
1-(2,3-diphenylpropyl)-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 109389810
1-(2,3-diphenylpropyl)-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109389216
1-(2,3-diphenylpropyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 109389517
1-(2,3-diphenylpropyl)-2-methyl-3-prop-2-ynylguanidine
CID 109389814
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109408603
1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109389332
N-[2-[[N-(2,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109389519
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 111976858

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine (CID 109389801) is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine is C/N=C(\NCCCc1c(C)noc1C)NCC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine?
The InChIKey is MZVOPCMIRRHHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-19-24(20(2)30-29-19)15-10-16-27-25(26-3)28-18-23(22-13-8-5-9-14-22)17-21-11-6-4-7-12-21/h4-9,11-14,23H,10,15-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine?
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine has a molecular weight of 404.56 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109389801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).