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

C20H38N6O — CID 111584108

IUPAC1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H38N6O/c1-7-21-20(22-13-17-12-18(15(2)3)24-27-17)23-14-19(16(4)5)26-10-8-25(6)9-11-26/h12,15-16,19H,7-11,13-14H2,1-6H3,(H2,21,22,23)
InChIKeyNHEQXEVPMAPMOO-UHFFFAOYSA-N
MW378.57 g/mol
LogP2.13
Rot. Bonds8

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

1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111584108) has the molecular formula C20H38N6O and a molecular weight of 378.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111584108
Molecular FormulaC20H38N6O
Molecular Weight378.57 g/mol
Exact Mass378.31
IUPAC Name1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H38N6O/c1-7-21-20(22-13-17-12-18(15(2)3)24-27-17)23-14-19(16(4)5)26-10-8-25(6)9-11-26/h12,15-16,19H,7-11,13-14H2,1-6H3,(H2,21,22,23)
InChIKeyNHEQXEVPMAPMOO-UHFFFAOYSA-N
XLogP2.13
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111986684
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111791922
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584546
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111791923
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899438
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111853590
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584192
1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111585360
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584452
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586499
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111174641

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111584108) is 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(C)C)no1)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is NHEQXEVPMAPMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O/c1-7-21-20(22-13-17-12-18(15(2)3)24-27-17)23-14-19(16(4)5)26-10-8-25(6)9-11-26/h12,15-16,19H,7-11,13-14H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 378.57 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111584108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).