1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine

C16H29N3OS — CID 111715514

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(CCO)CC(C)C
InChIInChI=1S/C16H29N3OS/c1-4-17-16(19-12-15-6-5-9-21-15)18-11-14(7-8-20)10-13(2)3/h5-6,9,13-14,20H,4,7-8,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyDPUWVBQVMWCTTL-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.85
Rot. Bonds9

About 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111715514) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111715514
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(CCO)CC(C)C
InChIInChI=1S/C16H29N3OS/c1-4-17-16(19-12-15-6-5-9-21-15)18-11-14(7-8-20)10-13(2)3/h5-6,9,13-14,20H,4,7-8,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyDPUWVBQVMWCTTL-UHFFFAOYSA-N
XLogP2.85
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
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-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258551
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258550
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715214
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(2-methylpropyl)guanidine
CID 111714547
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714623
5-methyl-3-[(thiophen-2-ylmethylamino)methyl]hexan-1-ol
CID 111498599
4-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]benzamide
CID 111714724

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111715514) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is DPUWVBQVMWCTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-4-17-16(19-12-15-6-5-9-21-15)18-11-14(7-8-20)10-13(2)3/h5-6,9,13-14,20H,4,7-8,10-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 311.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111715514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).