1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine

C19H29N3O3 — CID 122098833

IUPAC1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC(C)(C)C2COCC23OCCO3)cc1C
InChIInChI=1S/C19H29N3O3/c1-13-5-6-15(9-14(13)2)22-17(20)21-11-18(3,4)16-10-23-12-19(16)24-7-8-25-19/h5-6,9,16H,7-8,10-12H2,1-4H3,(H3,20,21,22)
InChIKeyQUFSOAHGACOJLV-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.45
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine

1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine (PubChem CID 122098833) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
PubChem CID122098833
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC(C)(C)C2COCC23OCCO3)cc1C
InChIInChI=1S/C19H29N3O3/c1-13-5-6-15(9-14(13)2)22-17(20)21-11-18(3,4)16-10-23-12-19(16)24-7-8-25-19/h5-6,9,16H,7-8,10-12H2,1-4H3,(H3,20,21,22)
InChIKeyQUFSOAHGACOJLV-UHFFFAOYSA-N
XLogP2.45
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.45
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-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
CID 122098822
1-(3,4-dimethylphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814657
1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111089684
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
CID 111824757
2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine
CID 122099318
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111073241
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111097266
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111028540
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine (CID 122098833) is 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine is Cc1ccc(N/C(N)=N/CC(C)(C)C2COCC23OCCO3)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine?
The InChIKey is QUFSOAHGACOJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13-5-6-15(9-14(13)2)22-17(20)21-11-18(3,4)16-10-23-12-19(16)24-7-8-25-19/h5-6,9,16H,7-8,10-12H2,1-4H3,(H3,20,21,22).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine?
1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine has a molecular weight of 347.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine is sourced from PubChem (CID 122098833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).