1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

C21H31N5S — CID 111924379

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC(c1cccs1)N(C)C)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H31N5S/c1-16-7-9-18(10-8-16)26-12-11-17(15-26)24-21(22-2)23-14-19(25(3)4)20-6-5-13-27-20/h5-10,13,17,19H,11-12,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyVSFWSSRYNMWADM-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.10
Rot. Bonds6

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (PubChem CID 111924379) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
PubChem CID111924379
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC(c1cccs1)N(C)C)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H31N5S/c1-16-7-9-18(10-8-16)26-12-11-17(15-26)24-21(22-2)23-14-19(25(3)4)20-6-5-13-27-20/h5-10,13,17,19H,11-12,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyVSFWSSRYNMWADM-UHFFFAOYSA-N
XLogP3.10
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]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

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923834
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111924110
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256531
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 110986703
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910128
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111923828
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908978
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 109458598
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963481
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111923356
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (CID 111924379) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCC(c1cccs1)N(C)C)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The InChIKey is VSFWSSRYNMWADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-16-7-9-18(10-8-16)26-12-11-17(15-26)24-21(22-2)23-14-19(25(3)4)20-6-5-13-27-20/h5-10,13,17,19H,11-12,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine has a molecular weight of 385.58 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111924379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).