1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C23H32N4O2S — CID 111653768

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C23H32N4O2S/c1-3-24-22(26-17-23(2,29)20-10-13-30-16-20)25-15-18-8-7-9-19(14-18)21(28)27-11-5-4-6-12-27/h7-10,13-14,16,29H,3-6,11-12,15,17H2,1-2H3,(H2,24,25,26)
InChIKeyDRQUMFBLIVWGPT-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.34
Rot. Bonds7

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111653768) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111653768
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C23H32N4O2S/c1-3-24-22(26-17-23(2,29)20-10-13-30-16-20)25-15-18-8-7-9-19(14-18)21(28)27-11-5-4-6-12-27/h7-10,13-14,16,29H,3-6,11-12,15,17H2,1-2H3,(H2,24,25,26)
InChIKeyDRQUMFBLIVWGPT-UHFFFAOYSA-N
XLogP3.34
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.34
H-Bond Donors ≤ 53
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

N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111654361
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111654285
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654802
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111654414
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653825
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111654730
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111655200
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111654224
2-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111988333
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111654450
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111655470
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]benzamide
CID 109418216

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111653768) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is DRQUMFBLIVWGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-3-24-22(26-17-23(2,29)20-10-13-30-16-20)25-15-18-8-7-9-19(14-18)21(28)27-11-5-4-6-12-27/h7-10,13-14,16,29H,3-6,11-12,15,17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 428.60 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111653768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).