1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine

C22H39N5O — CID 111403095

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCN1CCN(CC)CC1
InChIInChI=1S/C22H39N5O/c1-4-23-22(25-13-14-27-17-15-26(5-2)16-18-27)24-12-9-19-28-20(3)21-10-7-6-8-11-21/h6-8,10-11,20H,4-5,9,12-19H2,1-3H3,(H2,23,24,25)
InChIKeyTZDSDRLMSPGOPF-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.35
Rot. Bonds11

About 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111403095) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111403095
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCN1CCN(CC)CC1
InChIInChI=1S/C22H39N5O/c1-4-23-22(25-13-14-27-17-15-26(5-2)16-18-27)24-12-9-19-28-20(3)21-10-7-6-8-11-21/h6-8,10-11,20H,4-5,9,12-19H2,1-3H3,(H2,23,24,25)
InChIKeyTZDSDRLMSPGOPF-UHFFFAOYSA-N
XLogP2.35
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403079
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403430
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403714
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111356985
1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 110966932
methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111403831
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127121
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403509
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768640
3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111402950
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402856

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine (CID 111403095) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\CCCOC(C)c1ccccc1)NCCN1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is TZDSDRLMSPGOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-4-23-22(25-13-14-27-17-15-26(5-2)16-18-27)24-12-9-19-28-20(3)21-10-7-6-8-11-21/h6-8,10-11,20H,4-5,9,12-19H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 389.59 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111403095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).