2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine

C16H23N3O — CID 111228051

IUPAC2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
SMILESC#CCOc1ccc(CCN/C(=N/C)NCCC)cc1
InChIInChI=1S/C16H23N3O/c1-4-11-18-16(17-3)19-12-10-14-6-8-15(9-7-14)20-13-5-2/h2,6-9H,4,10-13H2,1,3H3,(H2,17,18,19)
InChIKeyBJGOMQIHWKIPGI-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.82
Rot. Bonds7

About 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine

2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine (PubChem CID 111228051) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
PubChem CID111228051
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
SMILESC#CCOc1ccc(CCN/C(=N/C)NCCC)cc1
InChIInChI=1S/C16H23N3O/c1-4-11-18-16(17-3)19-12-10-14-6-8-15(9-7-14)20-13-5-2/h2,6-9H,4,10-13H2,1,3H3,(H2,17,18,19)
InChIKeyBJGOMQIHWKIPGI-UHFFFAOYSA-N
XLogP1.82
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.82
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

2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111134841
N-tert-butyl-2-[[N'-methyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111385070
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111563705
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine
CID 111227199
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111607700
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344883
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227776
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propylguanidine
CID 111228441

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine (CID 111228051) is 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine is C#CCOc1ccc(CCN/C(=N/C)NCCC)cc1.
What is the InChIKey of 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
The InChIKey is BJGOMQIHWKIPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-11-18-16(17-3)19-12-10-14-6-8-15(9-7-14)20-13-5-2/h2,6-9H,4,10-13H2,1,3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine has a molecular weight of 273.38 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111228051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).