1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine

C17H28N4O2 — CID 111055123

IUPAC1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCC(C/N=C(\N)Nc1ccc(OC)c(OC)c1)N1CCCC1
InChIInChI=1S/C17H28N4O2/c1-4-14(21-9-5-6-10-21)12-19-17(18)20-13-7-8-15(22-2)16(11-13)23-3/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H3,18,19,20)
InChIKeyOFCFGEZKFLAZFS-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.30
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine

1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111055123) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111055123
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCC(C/N=C(\N)Nc1ccc(OC)c(OC)c1)N1CCCC1
InChIInChI=1S/C17H28N4O2/c1-4-14(21-9-5-6-10-21)12-19-17(18)20-13-7-8-15(22-2)16(11-13)23-3/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H3,18,19,20)
InChIKeyOFCFGEZKFLAZFS-UHFFFAOYSA-N
XLogP2.30
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.30
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-(2,3-dihydro-1H-inden-5-yl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055135
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027173
1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055095
1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111055120
1-(3,4-dimethoxyphenyl)-2-(3-piperidin-1-ylbutyl)guanidine
CID 110032364
1-(3,4-dimethoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111055118
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111070455
1-(3,4-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057206
methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111097462
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine (CID 111055123) is 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine is CCC(C/N=C(\N)Nc1ccc(OC)c(OC)c1)N1CCCC1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is OFCFGEZKFLAZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-14(21-9-5-6-10-21)12-19-17(18)20-13-7-8-15(22-2)16(11-13)23-3/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 320.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111055123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).