1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C21H29N7O — CID 111980863

IUPAC1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C21H29N7O/c1-5-22-21(24-13-19(27(2)3)17-11-25-28(4)14-17)23-12-18-15-29-20(26-18)16-9-7-6-8-10-16/h6-11,14-15,19H,5,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyWSXBFOUZKLHQDV-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.43
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111980863) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111980863
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C21H29N7O/c1-5-22-21(24-13-19(27(2)3)17-11-25-28(4)14-17)23-12-18-15-29-20(26-18)16-9-7-6-8-10-16/h6-11,14-15,19H,5,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyWSXBFOUZKLHQDV-UHFFFAOYSA-N
XLogP2.43
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111796705
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553459
2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111792115
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553258
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553984
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552245
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592145
N-tert-butyl-2-[[[[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111797332
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981025
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111554015
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553085
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111980863) is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(c1cnn(C)c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is WSXBFOUZKLHQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-5-22-21(24-13-19(27(2)3)17-11-25-28(4)14-17)23-12-18-15-29-20(26-18)16-9-7-6-8-10-16/h6-11,14-15,19H,5,12-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 395.51 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111980863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).