1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

C21H33N5O2 — CID 111393285

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H33N5O2/c1-22-21(23-10-5-15-28-17-18-8-9-18)24-16-20(27)26-13-11-25(12-14-26)19-6-3-2-4-7-19/h2-4,6-7,18H,5,8-17H2,1H3,(H2,22,23,24)
InChIKeyHFQLOBDFQRRENY-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.32
Rot. Bonds9

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111393285) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
PubChem CID111393285
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H33N5O2/c1-22-21(23-10-5-15-28-17-18-8-9-18)24-16-20(27)26-13-11-25(12-14-26)19-6-3-2-4-7-19/h2-4,6-7,18H,5,8-17H2,1H3,(H2,22,23,24)
InChIKeyHFQLOBDFQRRENY-UHFFFAOYSA-N
XLogP1.32
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.32
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

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111646190
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111200102
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373793
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111645242
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111533403

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 111393285) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is C/N=C(\NCCCOCC1CC1)NCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is HFQLOBDFQRRENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-22-21(23-10-5-15-28-17-18-8-9-18)24-16-20(27)26-13-11-25(12-14-26)19-6-3-2-4-7-19/h2-4,6-7,18H,5,8-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111393285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).