2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C19H34N4OS — CID 111012725

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C19H34N4OS/c1-16(2)15-24-12-7-9-21-19(20-3)22-14-17(18-8-6-13-25-18)23-10-4-5-11-23/h6,8,13,16-17H,4-5,7,9-12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyIPUDKOCWACDDAQ-UHFFFAOYSA-N
MW366.58 g/mol
LogP3.11
Rot. Bonds10

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012725) has the molecular formula C19H34N4OS and a molecular weight of 366.58 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012725
Molecular FormulaC19H34N4OS
Molecular Weight366.58 g/mol
Exact Mass366.25
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C19H34N4OS/c1-16(2)15-24-12-7-9-21-19(20-3)22-14-17(18-8-6-13-25-18)23-10-4-5-11-23/h6,8,13,16-17H,4-5,7,9-12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyIPUDKOCWACDDAQ-UHFFFAOYSA-N
XLogP3.11
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1-[2-(2-methylpropoxy)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011938
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012715
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111303780
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012453
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401586
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011649
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 110975506
cyclopentyl 4-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butanoate
CID 111827033
N-[3-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111012285
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111283614
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012463

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012725) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCCOCC(C)C)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is IPUDKOCWACDDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4OS/c1-16(2)15-24-12-7-9-21-19(20-3)22-14-17(18-8-6-13-25-18)23-10-4-5-11-23/h6,8,13,16-17H,4-5,7,9-12,14-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 366.58 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).