1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

C18H27N5O — CID 111249309

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCc1cn[nH]c1C
InChIInChI=1S/C18H27N5O/c1-4-19-18(20-10-6-8-16-13-22-23-14(16)2)21-12-15-7-5-9-17(11-15)24-3/h5,7,9,11,13H,4,6,8,10,12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyUMNRIBILDTYTCP-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.41
Rot. Bonds8

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (PubChem CID 111249309) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
PubChem CID111249309
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCc1cn[nH]c1C
InChIInChI=1S/C18H27N5O/c1-4-19-18(20-10-6-8-16-13-22-23-14(16)2)21-12-15-7-5-9-17(11-15)24-3/h5,7,9,11,13H,4,6,8,10,12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyUMNRIBILDTYTCP-UHFFFAOYSA-N
XLogP2.41
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-[(4-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine
CID 111184168
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111753307
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111198662
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257617
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111249218
1-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251542
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249326
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111250773
1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(2-phenylethyl)guanidine
CID 111135955

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (CID 111249309) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCCCc1cn[nH]c1C.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The InChIKey is UMNRIBILDTYTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-4-19-18(20-10-6-8-16-13-22-23-14(16)2)21-12-15-7-5-9-17(11-15)24-3/h5,7,9,11,13H,4,6,8,10,12H2,1-3H3,(H,22,23)(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine has a molecular weight of 329.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111249309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).