1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

C19H32N4 — CID 111070216

IUPAC1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CC(C)CN2CCCC2)cc1
InChIInChI=1S/C19H32N4/c1-4-16(3)17-7-9-18(10-8-17)22-19(20)21-13-15(2)14-23-11-5-6-12-23/h7-10,15-16H,4-6,11-14H2,1-3H3,(H3,20,21,22)
InChIKeyKBVPIKQTKPGXOX-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.66
Rot. Bonds7

About 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111070216) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111070216
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CC(C)CN2CCCC2)cc1
InChIInChI=1S/C19H32N4/c1-4-16(3)17-7-9-18(10-8-17)22-19(20)21-13-15(2)14-23-11-5-6-12-23/h7-10,15-16H,4-6,11-14H2,1-3H3,(H3,20,21,22)
InChIKeyKBVPIKQTKPGXOX-UHFFFAOYSA-N
XLogP3.66
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
1-(4-ethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070246
1-(4-methoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074647
1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074659
1-(3,5-dimethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070226
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074690
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
CID 110927374
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(3,4-dimethoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678
1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074656
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706
2-(2-methyl-3-morpholin-4-ylpropyl)-1-phenylguanidine
CID 111439306

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (CID 111070216) is 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is CCC(C)c1ccc(N/C(N)=N/CC(C)CN2CCCC2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is KBVPIKQTKPGXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-4-16(3)17-7-9-18(10-8-17)22-19(20)21-13-15(2)14-23-11-5-6-12-23/h7-10,15-16H,4-6,11-14H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 316.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111070216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).