1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C23H42IN5O — CID 111403714

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCOC(C)c2ccccc2)CC1.I
InChIInChI=1S/C23H41N5O.HI/c1-4-27-16-18-28(19-17-27)15-9-8-13-25-23(24-3)26-14-10-20-29-21(2)22-11-6-5-7-12-22;/h5-7,11-12,21H,4,8-10,13-20H2,1-3H3,(H2,24,25,26);1H
InChIKeyDNHKPNRXXIICSG-UHFFFAOYSA-N
MW531.53 g/mol
LogP3.36
Rot. Bonds12

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111403714) has the molecular formula C23H42IN5O and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111403714
Molecular FormulaC23H42IN5O
Molecular Weight531.53 g/mol
Exact Mass531.24
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCOC(C)c2ccccc2)CC1.I
InChIInChI=1S/C23H41N5O.HI/c1-4-27-16-18-28(19-17-27)15-9-8-13-25-23(24-3)26-14-10-20-29-21(2)22-11-6-5-7-12-22;/h5-7,11-12,21H,4,8-10,13-20H2,1-3H3,(H2,24,25,26);1H
InChIKeyDNHKPNRXXIICSG-UHFFFAOYSA-N
XLogP3.36
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 53.36
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403430
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111403676
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403079
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403855
1-[4-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111403261
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402961
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403095

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111403714) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is CCN1CCN(CCCCN/C(=N/C)NCCCOC(C)c2ccccc2)CC1.I.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is DNHKPNRXXIICSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O.HI/c1-4-27-16-18-28(19-17-27)15-9-8-13-25-23(24-3)26-14-10-20-29-21(2)22-11-6-5-7-12-22;/h5-7,11-12,21H,4,8-10,13-20H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 531.53 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111403714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).