1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine

C20H35N5O — CID 111006459

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCCOc2ccccc2)CC1
InChIInChI=1S/C20H35N5O/c1-4-24-11-13-25(14-12-24)17-18(2)16-23-20(21-3)22-10-15-26-19-8-6-5-7-9-19/h5-9,18H,4,10-17H2,1-3H3,(H2,21,22,23)
InChIKeyBPQUPQAVNJRRMD-UHFFFAOYSA-N
MW361.53 g/mol
LogP1.50
Rot. Bonds9

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111006459) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
PubChem CID111006459
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCCOc2ccccc2)CC1
InChIInChI=1S/C20H35N5O/c1-4-24-11-13-25(14-12-24)17-18(2)16-23-20(21-3)22-10-15-26-19-8-6-5-7-9-19/h5-9,18H,4,10-17H2,1-3H3,(H2,21,22,23)
InChIKeyBPQUPQAVNJRRMD-UHFFFAOYSA-N
XLogP1.50
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.50
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-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417474
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111840550
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192554
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111011230
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399365
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640958
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111679128
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856343
1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111944741

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine (CID 111006459) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine is CCN1CCN(CC(C)CN/C(=N/C)NCCOc2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is BPQUPQAVNJRRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-24-11-13-25(14-12-24)17-18(2)16-23-20(21-3)22-10-15-26-19-8-6-5-7-9-19/h5-9,18H,4,10-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 361.53 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111006459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).