3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C23H35N7O — CID 111274509

IUPAC3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N(C)CCOc1ccccc1
InChIInChI=1S/C23H35N7O/c1-3-24-22(28(2)19-20-31-21-9-5-4-6-10-21)25-13-8-14-29-15-17-30(18-16-29)23-26-11-7-12-27-23/h4-7,9-12H,3,8,13-20H2,1-2H3,(H,24,25)
InChIKeyCDPMGJPEWPWIJK-UHFFFAOYSA-N
MW425.58 g/mol
LogP1.97
Rot. Bonds10

About 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111274509) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111274509
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N(C)CCOc1ccccc1
InChIInChI=1S/C23H35N7O/c1-3-24-22(28(2)19-20-31-21-9-5-4-6-10-21)25-13-8-14-29-15-17-30(18-16-29)23-26-11-7-12-27-23/h4-7,9-12H,3,8,13-20H2,1-2H3,(H,24,25)
InChIKeyCDPMGJPEWPWIJK-UHFFFAOYSA-N
XLogP1.97
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111159043
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111308017
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111299530
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111282485
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111272680
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111294138

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111274509) is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N(C)CCOc1ccccc1.
What is the InChIKey of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is CDPMGJPEWPWIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-3-24-22(28(2)19-20-31-21-9-5-4-6-10-21)25-13-8-14-29-15-17-30(18-16-29)23-26-11-7-12-27-23/h4-7,9-12H,3,8,13-20H2,1-2H3,(H,24,25).
What are the key properties of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 425.58 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111274509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).