1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C22H34N4O2 — CID 111371043

IUPAC1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCCCN2CCCCC2C)ccc1OC
InChIInChI=1S/C22H34N4O2/c1-5-15-28-21-16-19(10-11-20(21)27-4)17-25-22(23-3)24-12-8-14-26-13-7-6-9-18(26)2/h1,10-11,16,18H,6-9,12-15,17H2,2-4H3,(H2,23,24,25)
InChIKeyFOPDNORNUVXROK-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.64
Rot. Bonds9

About 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111371043) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111371043
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCCCN2CCCCC2C)ccc1OC
InChIInChI=1S/C22H34N4O2/c1-5-15-28-21-16-19(10-11-20(21)27-4)17-25-22(23-3)24-12-8-14-26-13-7-6-9-18(26)2/h1,10-11,16,18H,6-9,12-15,17H2,2-4H3,(H2,23,24,25)
InChIKeyFOPDNORNUVXROK-UHFFFAOYSA-N
XLogP2.64
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.64
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111200340
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213592
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628332
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249000
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371145
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797054
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370947
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370059
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111839189

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111371043) is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is C#CCOc1cc(CN/C(=N/C)NCCCN2CCCCC2C)ccc1OC.
What is the InChIKey of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is FOPDNORNUVXROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-5-15-28-21-16-19(10-11-20(21)27-4)17-25-22(23-3)24-12-8-14-26-13-7-6-9-18(26)2/h1,10-11,16,18H,6-9,12-15,17H2,2-4H3,(H2,23,24,25).
What are the key properties of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 386.54 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111371043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).