1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine

C21H28N4O — CID 111598878

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine
SMILESCCN(CC/N=C(\N)NC1CCOc2ccccc21)c1ccccc1C
InChIInChI=1S/C21H28N4O/c1-3-25(19-10-6-4-8-16(19)2)14-13-23-21(22)24-18-12-15-26-20-11-7-5-9-17(18)20/h4-11,18H,3,12-15H2,1-2H3,(H3,22,23,24)
InChIKeyCKOXQZLZWBOKQO-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.25
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine (PubChem CID 111598878) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine
PubChem CID111598878
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine
SMILESCCN(CC/N=C(\N)NC1CCOc2ccccc21)c1ccccc1C
InChIInChI=1S/C21H28N4O/c1-3-25(19-10-6-4-8-16(19)2)14-13-23-21(22)24-18-12-15-26-20-11-7-5-9-17(18)20/h4-11,18H,3,12-15H2,1-2H3,(H3,22,23,24)
InChIKeyCKOXQZLZWBOKQO-UHFFFAOYSA-N
XLogP3.25
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propylguanidine;hydroiodide
CID 75418867
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-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 111752459
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 119140682
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 111969300
ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111062200
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018676

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine (CID 111598878) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine is CCN(CC/N=C(\N)NC1CCOc2ccccc21)c1ccccc1C.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine?
The InChIKey is CKOXQZLZWBOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-25(19-10-6-4-8-16(19)2)14-13-23-21(22)24-18-12-15-26-20-11-7-5-9-17(18)20/h4-11,18H,3,12-15H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine has a molecular weight of 352.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine is sourced from PubChem (CID 111598878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).