1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C22H41N5S — CID 110998151

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H41N5S/c1-5-26(6-2)13-7-9-19(3)25-22(23-4)24-17-20-11-14-27(15-12-20)18-21-10-8-16-28-21/h8,10,16,19-20H,5-7,9,11-15,17-18H2,1-4H3,(H2,23,24,25)
InChIKeyQCXFHTCIDHZGAT-UHFFFAOYSA-N
MW407.67 g/mol
LogP3.64
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 110998151) has the molecular formula C22H41N5S and a molecular weight of 407.67 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID110998151
Molecular FormulaC22H41N5S
Molecular Weight407.67 g/mol
Exact Mass407.31
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H41N5S/c1-5-26(6-2)13-7-9-19(3)25-22(23-4)24-17-20-11-14-27(15-12-20)18-21-10-8-16-28-21/h8,10,16,19-20H,5-7,9,11-15,17-18H2,1-4H3,(H2,23,24,25)
InChIKeyQCXFHTCIDHZGAT-UHFFFAOYSA-N
XLogP3.64
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.67
LogP ≤ 53.64
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

2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110998601
1-butyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111150815
1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
1-[5-(diethylamino)pentan-2-yl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110999288
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110999466
1-(3-butoxypropyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111240706
1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111159195
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111368951
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111138245
2-methyl-1-(2-methylsulfanylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111344586
2-methyl-1-(4-methylsulfanylbutyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111629043

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 110998151) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is CCN(CC)CCCC(C)N/C(=N\C)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is QCXFHTCIDHZGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5S/c1-5-26(6-2)13-7-9-19(3)25-22(23-4)24-17-20-11-14-27(15-12-20)18-21-10-8-16-28-21/h8,10,16,19-20H,5-7,9,11-15,17-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 407.67 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 110998151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).