1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine

C20H33N5O — CID 111599208

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
SMILESCCN1CCN(CC(C)C/N=C(\N)NC2CCOc3ccccc32)CC1
InChIInChI=1S/C20H33N5O/c1-3-24-9-11-25(12-10-24)15-16(2)14-22-20(21)23-18-8-13-26-19-7-5-4-6-17(18)19/h4-7,16,18H,3,8-15H2,1-2H3,(H3,21,22,23)
InChIKeyOWWJHZHKFKCFTP-UHFFFAOYSA-N
MW359.52 g/mol
LogP1.69
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine (PubChem CID 111599208) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
PubChem CID111599208
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
SMILESCCN1CCN(CC(C)C/N=C(\N)NC2CCOc3ccccc32)CC1
InChIInChI=1S/C20H33N5O/c1-3-24-9-11-25(12-10-24)15-16(2)14-22-20(21)23-18-8-13-26-19-7-5-4-6-17(18)19/h4-7,16,18H,3,8-15H2,1-2H3,(H3,21,22,23)
InChIKeyOWWJHZHKFKCFTP-UHFFFAOYSA-N
XLogP1.69
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111598659
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
CID 111599216
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111598615
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598079
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine
CID 111599082
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111820274
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 111969300
2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111598438
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine (CID 111599208) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine is CCN1CCN(CC(C)C/N=C(\N)NC2CCOc3ccccc32)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine?
The InChIKey is OWWJHZHKFKCFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-3-24-9-11-25(12-10-24)15-16(2)14-22-20(21)23-18-8-13-26-19-7-5-4-6-17(18)19/h4-7,16,18H,3,8-15H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine has a molecular weight of 359.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine is sourced from PubChem (CID 111599208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).