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

C24H39N5O3 — CID 111574117

IUPAC1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C24H39N5O3/c1-7-25-24(27-17-21-18(3)28-29(19(21)4)14-15-30-5)26-13-9-10-20-11-12-22(31-6)23(16-20)32-8-2/h11-12,16H,7-10,13-15,17H2,1-6H3,(H2,25,26,27)
InChIKeyOFZYEVZFUCDQNK-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.24
Rot. Bonds13

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

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine (PubChem CID 111574117) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
PubChem CID111574117
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C24H39N5O3/c1-7-25-24(27-17-21-18(3)28-29(19(21)4)14-15-30-5)26-13-9-10-20-11-12-22(31-6)23(16-20)32-8-2/h11-12,16H,7-10,13-15,17H2,1-6H3,(H2,25,26,27)
InChIKeyOFZYEVZFUCDQNK-UHFFFAOYSA-N
XLogP3.24
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.24
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

1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111357626
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111404256
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613184
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574725
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111574256
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349057
1-(3-butoxypropyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783100
2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574255
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111213226

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine (CID 111574117) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCCc1ccc(OC)c(OCC)c1.
What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The InChIKey is OFZYEVZFUCDQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-7-25-24(27-17-21-18(3)28-29(19(21)4)14-15-30-5)26-13-9-10-20-11-12-22(31-6)23(16-20)32-8-2/h11-12,16H,7-10,13-15,17H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine has a molecular weight of 445.61 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111574117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).