3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C21H38IN5O — CID 111273744

IUPAC3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)N(C)CCOc2ccccc2)CC1.I
InChIInChI=1S/C21H37N5O.HI/c1-4-25-14-16-26(17-15-25)13-9-8-12-23-21(22-2)24(3)18-19-27-20-10-6-5-7-11-20;/h5-7,10-11H,4,8-9,12-19H2,1-3H3,(H,22,23);1H
InChIKeyJJBXGVCEDRNYED-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.61
Rot. Bonds10

About 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111273744) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111273744
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)N(C)CCOc2ccccc2)CC1.I
InChIInChI=1S/C21H37N5O.HI/c1-4-25-14-16-26(17-15-25)13-9-8-12-23-21(22-2)24(3)18-19-27-20-10-6-5-7-11-20;/h5-7,10-11H,4,8-9,12-19H2,1-3H3,(H,22,23);1H
InChIKeyJJBXGVCEDRNYED-UHFFFAOYSA-N
XLogP2.61
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111273542
1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111294744
N-cyclopropyl-4-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111273396
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497508
N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111273954
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273297
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
N-[2-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111273615
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111274781

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111273744) is 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is CCN1CCN(CCCCN/C(=N/C)N(C)CCOc2ccccc2)CC1.I.
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is JJBXGVCEDRNYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-4-25-14-16-26(17-15-25)13-9-8-12-23-21(22-2)24(3)18-19-27-20-10-6-5-7-11-20;/h5-7,10-11H,4,8-9,12-19H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111273744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).