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

C21H38IN5O — CID 111403774

IUPAC2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C21H37N5O.HI/c1-18(26-14-12-25(4)13-15-26)17-24-21(22-3)23-11-8-16-27-19(2)20-9-6-5-7-10-20;/h5-7,9-10,18-19H,8,11-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyWACWJUBQVNFBPX-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.57
Rot. Bonds9

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

2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111403774) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111403774
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C21H37N5O.HI/c1-18(26-14-12-25(4)13-15-26)17-24-21(22-3)23-11-8-16-27-19(2)20-9-6-5-7-10-20;/h5-7,9-10,18-19H,8,11-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyWACWJUBQVNFBPX-UHFFFAOYSA-N
XLogP2.57
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.57
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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403823
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199917
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343334
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-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403430
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
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403714
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111400128
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111403774) is 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOC(C)c1ccccc1)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is WACWJUBQVNFBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-18(26-14-12-25(4)13-15-26)17-24-21(22-3)23-11-8-16-27-19(2)20-9-6-5-7-10-20;/h5-7,9-10,18-19H,8,11-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111403774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).