1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

C21H29N5O — CID 111984033

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C21H29N5O/c1-21(2,3)18-13-25-19(27-18)14-26-20(22-4)23-11-7-8-15-12-24-17-10-6-5-9-16(15)17/h5-6,9-10,12-13,24H,7-8,11,14H2,1-4H3,(H2,22,23,26)
InChIKeyHBJNHFLENOFRHV-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.75
Rot. Bonds6

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (PubChem CID 111984033) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
PubChem CID111984033
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C21H29N5O/c1-21(2,3)18-13-25-19(27-18)14-26-20(22-4)23-11-7-8-15-12-24-17-10-6-5-9-16(15)17/h5-6,9-10,12-13,24H,7-8,11,14H2,1-4H3,(H2,22,23,26)
InChIKeyHBJNHFLENOFRHV-UHFFFAOYSA-N
XLogP3.75
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111592834
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111983557
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987746
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111983536
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111983601
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111988908
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987606

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (CID 111984033) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is C/N=C(/NCCCc1c[nH]c2ccccc12)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The InChIKey is HBJNHFLENOFRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-21(2,3)18-13-25-19(27-18)14-26-20(22-4)23-11-7-8-15-12-24-17-10-6-5-9-16(15)17/h5-6,9-10,12-13,24H,7-8,11,14H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine has a molecular weight of 367.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111984033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).