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

C21H31N5O — CID 111584436

IUPAC1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCN1c2ccccc2CC1C
InChIInChI=1S/C21H31N5O/c1-5-22-21(24-14-18-13-19(15(2)3)25-27-18)23-10-11-26-16(4)12-17-8-6-7-9-20(17)26/h6-9,13,15-16H,5,10-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyHZTWFCKYKFEIMN-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.30
Rot. Bonds7

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

1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111584436) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111584436
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCN1c2ccccc2CC1C
InChIInChI=1S/C21H31N5O/c1-5-22-21(24-14-18-13-19(15(2)3)25-27-18)23-10-11-26-16(4)12-17-8-6-7-9-20(17)26/h6-9,13,15-16H,5,10-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyHZTWFCKYKFEIMN-UHFFFAOYSA-N
XLogP3.30
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.30
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

2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587191
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584206
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584546
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021207
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111896095
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585281
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111896094
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586605
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587062
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585749
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584192

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111584436) is 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(C)C)no1)NCCN1c2ccccc2CC1C.
What is the InChIKey of 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is HZTWFCKYKFEIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-5-22-21(24-14-18-13-19(15(2)3)25-27-18)23-10-11-26-16(4)12-17-8-6-7-9-20(17)26/h6-9,13,15-16H,5,10-12,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111584436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).