1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

C23H36N6O — CID 111291581

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cn1cccn1)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H36N6O/c1-4-24-23(25-16-19(2)18-29-15-7-12-27-29)26-17-22(28-13-5-6-14-28)20-8-10-21(30-3)11-9-20/h7-12,15,19,22H,4-6,13-14,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyTXVCCIADHSGBRS-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.92
Rot. Bonds10

About 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111291581) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
PubChem CID111291581
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cn1cccn1)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H36N6O/c1-4-24-23(25-16-19(2)18-29-15-7-12-27-29)26-17-22(28-13-5-6-14-28)20-8-10-21(30-3)11-9-20/h7-12,15,19,22H,4-6,13-14,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyTXVCCIADHSGBRS-UHFFFAOYSA-N
XLogP2.92
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.92
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

methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111291796
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111309951
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774629
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111291305
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111292053
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111291607
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111309025
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111346921
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111309974
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111291669

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111291581) is 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CC(C)Cn1cccn1)NCC(c1ccc(OC)cc1)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is TXVCCIADHSGBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O/c1-4-24-23(25-16-19(2)18-29-15-7-12-27-29)26-17-22(28-13-5-6-14-28)20-8-10-21(30-3)11-9-20/h7-12,15,19,22H,4-6,13-14,16-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 412.58 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111291581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).