2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine

C22H27N5S — CID 111968237

IUPAC2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccnc2ccccc12)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H27N5S/c1-23-22(25-15-17-10-11-24-19-8-3-2-7-18(17)19)26-16-20(21-9-6-14-28-21)27-12-4-5-13-27/h2-3,6-11,14,20H,4-5,12-13,15-16H2,1H3,(H2,23,25,26)
InChIKeyCTLIIFZGHABZSV-UHFFFAOYSA-N
MW393.56 g/mol
LogP3.80
Rot. Bonds6

About 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine

2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine (PubChem CID 111968237) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine
PubChem CID111968237
Molecular FormulaC22H27N5S
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccnc2ccccc12)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H27N5S/c1-23-22(25-15-17-10-11-24-19-8-3-2-7-18(17)19)26-16-20(21-9-6-14-28-21)27-12-4-5-13-27/h2-3,6-11,14,20H,4-5,12-13,15-16H2,1H3,(H2,23,25,26)
InChIKeyCTLIIFZGHABZSV-UHFFFAOYSA-N
XLogP3.80
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
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

2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111787821
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111791408
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012254
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111011395
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760051
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451
2-methyl-1-(2-methylpropyl)-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968454
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111008247
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011804
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011467

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine (CID 111968237) is 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine is C/N=C(/NCc1ccnc2ccccc12)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine?
The InChIKey is CTLIIFZGHABZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S/c1-23-22(25-15-17-10-11-24-19-8-3-2-7-18(17)19)26-16-20(21-9-6-14-28-21)27-12-4-5-13-27/h2-3,6-11,14,20H,4-5,12-13,15-16H2,1H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine?
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine has a molecular weight of 393.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine is sourced from PubChem (CID 111968237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).