1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

C21H33N5O3 — CID 111279703

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H33N5O3/c1-7-22-21(23-11-8-12-26-16(3)13-15(2)25-26)24-14-17-9-10-18(27-4)20(29-6)19(17)28-5/h9-10,13H,7-8,11-12,14H2,1-6H3,(H2,22,23,24)
InChIKeySWRXKSPDDNLCEP-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.67
Rot. Bonds10

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111279703) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111279703
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H33N5O3/c1-7-22-21(23-11-8-12-26-16(3)13-15(2)25-26)24-14-17-9-10-18(27-4)20(29-6)19(17)28-5/h9-10,13H,7-8,11-12,14H2,1-6H3,(H2,22,23,24)
InChIKeySWRXKSPDDNLCEP-UHFFFAOYSA-N
XLogP2.67
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111564210
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111278656
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111280899
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111266927
3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 78804298
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606035
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111280968
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111278362
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111774584
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110971584
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278866
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111215226

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111279703) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is SWRXKSPDDNLCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-7-22-21(23-11-8-12-26-16(3)13-15(2)25-26)24-14-17-9-10-18(27-4)20(29-6)19(17)28-5/h9-10,13H,7-8,11-12,14H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 403.53 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111279703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).