1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

C17H32N4S — CID 111692354

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCCc1cccs1
InChIInChI=1S/C17H32N4S/c1-14(2)21(15(3)4)12-7-10-19-17(18-5)20-11-9-16-8-6-13-22-16/h6,8,13-15H,7,9-12H2,1-5H3,(H2,18,19,20)
InChIKeyQLAHQSMWEYZCOD-UHFFFAOYSA-N
MW324.54 g/mol
LogP2.96
Rot. Bonds9

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111692354) has the molecular formula C17H32N4S and a molecular weight of 324.54 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111692354
Molecular FormulaC17H32N4S
Molecular Weight324.54 g/mol
Exact Mass324.23
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCCc1cccs1
InChIInChI=1S/C17H32N4S/c1-14(2)21(15(3)4)12-7-10-19-17(18-5)20-11-9-16-8-6-13-22-16/h6,8,13-15H,7,9-12H2,1-5H3,(H2,18,19,20)
InChIKeyQLAHQSMWEYZCOD-UHFFFAOYSA-N
XLogP2.96
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111638024
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111692545
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349158
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349064
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351089
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110999466
1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110945359
3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111348848

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111692354) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCCN(C(C)C)C(C)C)NCCc1cccs1.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is QLAHQSMWEYZCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4S/c1-14(2)21(15(3)4)12-7-10-19-17(18-5)20-11-9-16-8-6-13-22-16/h6,8,13-15H,7,9-12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 324.54 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111692354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).