1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine

C26H40N4O — CID 110997887

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccccc1COCc1ccccc1
InChIInChI=1S/C26H40N4O/c1-5-30(6-2)18-12-13-22(3)29-26(27-4)28-19-24-16-10-11-17-25(24)21-31-20-23-14-8-7-9-15-23/h7-11,14-17,22H,5-6,12-13,18-21H2,1-4H3,(H2,27,28,29)
InChIKeyPYAJIQIUECVRLO-UHFFFAOYSA-N
MW424.63 g/mol
LogP4.58
Rot. Bonds13

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine (PubChem CID 110997887) has the molecular formula C26H40N4O and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
PubChem CID110997887
Molecular FormulaC26H40N4O
Molecular Weight424.63 g/mol
Exact Mass424.32
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccccc1COCc1ccccc1
InChIInChI=1S/C26H40N4O/c1-5-30(6-2)18-12-13-22(3)29-26(27-4)28-19-24-16-10-11-17-25(24)21-31-20-23-14-8-7-9-15-23/h7-11,14-17,22H,5-6,12-13,18-21H2,1-4H3,(H2,27,28,29)
InChIKeyPYAJIQIUECVRLO-UHFFFAOYSA-N
XLogP4.58
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964038
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111000156
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110999825
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110999396
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000219
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111826793
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 110999725
1-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine (CID 110997887) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccccc1COCc1ccccc1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is PYAJIQIUECVRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O/c1-5-30(6-2)18-12-13-22(3)29-26(27-4)28-19-24-16-10-11-17-25(24)21-31-20-23-14-8-7-9-15-23/h7-11,14-17,22H,5-6,12-13,18-21H2,1-4H3,(H2,27,28,29).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 424.63 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110997887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).