1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine

C17H25N3O — CID 111850268

IUPAC1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(C)(C)c1ccc(OC)cc1)NCC
InChIInChI=1S/C17H25N3O/c1-6-12-19-16(18-7-2)20-13-17(3,4)14-8-10-15(21-5)11-9-14/h1,8-11H,7,12-13H2,2-5H3,(H2,18,19,20)
InChIKeyRFZZCDROTPNVMC-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.16
Rot. Bonds6

About 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine

1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine (PubChem CID 111850268) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine
PubChem CID111850268
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(C)(C)c1ccc(OC)cc1)NCC
InChIInChI=1S/C17H25N3O/c1-6-12-19-16(18-7-2)20-13-17(3,4)14-8-10-15(21-5)11-9-14/h1,8-11H,7,12-13H2,2-5H3,(H2,18,19,20)
InChIKeyRFZZCDROTPNVMC-UHFFFAOYSA-N
XLogP2.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111672590
1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848932
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-prop-2-ynylguanidine
CID 111607567
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111700874
1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347885
4-acetyl-N-ethyl-N'-[2-(4-methoxyphenyl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963025
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089683
1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665
1-(cyclopropylmethyl)-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine
CID 111868436
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111661036
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine
CID 111679730
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine (CID 111850268) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CC(C)(C)c1ccc(OC)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine?
The InChIKey is RFZZCDROTPNVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-6-12-19-16(18-7-2)20-13-17(3,4)14-8-10-15(21-5)11-9-14/h1,8-11H,7,12-13H2,2-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine has a molecular weight of 287.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 111850268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).