1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

C21H39N5S — CID 111248277

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C21H39N5S/c1-17(2)26(18(3)4)12-10-23-21(22-5)24-14-19-8-6-11-25(15-19)16-20-9-7-13-27-20/h7,9,13,17-19H,6,8,10-12,14-16H2,1-5H3,(H2,22,23,24)
InChIKeyUWGPRCZKJHTOAS-UHFFFAOYSA-N
MW393.65 g/mol
LogP3.24
Rot. Bonds9

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (PubChem CID 111248277) has the molecular formula C21H39N5S and a molecular weight of 393.65 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
PubChem CID111248277
Molecular FormulaC21H39N5S
Molecular Weight393.65 g/mol
Exact Mass393.29
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C21H39N5S/c1-17(2)26(18(3)4)12-10-23-21(22-5)24-14-19-8-6-11-25(15-19)16-20-9-7-13-27-20/h7,9,13,17-19H,6,8,10-12,14-16H2,1-5H3,(H2,22,23,24)
InChIKeyUWGPRCZKJHTOAS-UHFFFAOYSA-N
XLogP3.24
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.65
LogP ≤ 53.24
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'}

Analyze 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111896323
1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111718091
2-methyl-1-prop-2-ynyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119149145
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110948251
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111957331
N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874683
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111643319
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111184079
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111881567

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (CID 111248277) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is C/N=C(\NCCN(C(C)C)C(C)C)NCC1CCCN(Cc2cccs2)C1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The InChIKey is UWGPRCZKJHTOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5S/c1-17(2)26(18(3)4)12-10-23-21(22-5)24-14-19-8-6-11-25(15-19)16-20-9-7-13-27-20/h7,9,13,17-19H,6,8,10-12,14-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine has a molecular weight of 393.65 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111248277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).