1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine

C19H27N5O — CID 111599216

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
SMILESCc1cc(C)n(CC(C)C/N=C(\N)NC2CCOc3ccccc32)n1
InChIInChI=1S/C19H27N5O/c1-13(12-24-15(3)10-14(2)23-24)11-21-19(20)22-17-8-9-25-18-7-5-4-6-16(17)18/h4-7,10,13,17H,8-9,11-12H2,1-3H3,(H3,20,21,22)
InChIKeyLVZNAKJTWMQONR-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.56
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine (PubChem CID 111599216) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
PubChem CID111599216
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
SMILESCc1cc(C)n(CC(C)C/N=C(\N)NC2CCOc3ccccc32)n1
InChIInChI=1S/C19H27N5O/c1-13(12-24-15(3)10-14(2)23-24)11-21-19(20)22-17-8-9-25-18-7-5-4-6-16(17)18/h4-7,10,13,17H,8-9,11-12H2,1-3H3,(H3,20,21,22)
InChIKeyLVZNAKJTWMQONR-UHFFFAOYSA-N
XLogP2.56
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.56
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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111599208
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-methylphenoxy)propyl]guanidine
CID 111820684
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119140950
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-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111820683
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-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 119140682
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111814145
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-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 119140768

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine (CID 111599216) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine is Cc1cc(C)n(CC(C)C/N=C(\N)NC2CCOc3ccccc32)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine?
The InChIKey is LVZNAKJTWMQONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-13(12-24-15(3)10-14(2)23-24)11-21-19(20)22-17-8-9-25-18-7-5-4-6-16(17)18/h4-7,10,13,17H,8-9,11-12H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 2.56, 5 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-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine is sourced from PubChem (CID 111599216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).