1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine

C19H32N4 — CID 111545055

IUPAC1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C19H32N4/c1-5-16(3)22-19(20-4)21-14-17-6-8-18(9-7-17)23-12-10-15(2)11-13-23/h6-9,15-16H,5,10-14H2,1-4H3,(H2,20,21,22)
InChIKeyFVXQLIMVMSSYEN-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.39
Rot. Bonds5

About 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine

1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111545055) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
PubChem CID111545055
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C19H32N4/c1-5-16(3)22-19(20-4)21-14-17-6-8-18(9-7-17)23-12-10-15(2)11-13-23/h6-9,15-16H,5,10-14H2,1-4H3,(H2,20,21,22)
InChIKeyFVXQLIMVMSSYEN-UHFFFAOYSA-N
XLogP3.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110944242
2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111789442
1-butan-2-yl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110946273
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
CID 109428893
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 43280257
1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110943156
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-butan-2-yl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110944249
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110997599
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000294
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110998568
N-[[4-(4-methylazepan-1-yl)phenyl]methyl]propan-2-amine
CID 63624296

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine (CID 111545055) is 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine is CCC(C)N/C(=N\C)NCc1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is FVXQLIMVMSSYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-5-16(3)22-19(20-4)21-14-17-6-8-18(9-7-17)23-12-10-15(2)11-13-23/h6-9,15-16H,5,10-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine?
1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 316.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111545055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).