1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C22H31N5OS — CID 111760051

IUPAC1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccnc(OCC2CC2)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H31N5OS/c1-23-22(25-14-18-8-9-24-21(13-18)28-16-17-6-7-17)26-15-19(20-5-4-12-29-20)27-10-2-3-11-27/h4-5,8-9,12-13,17,19H,2-3,6-7,10-11,14-16H2,1H3,(H2,23,25,26)
InChIKeyZYHYAPGVVBJXPY-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.43
Rot. Bonds9

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

1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111760051) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111760051
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccnc(OCC2CC2)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H31N5OS/c1-23-22(25-14-18-8-9-24-21(13-18)28-16-17-6-7-17)26-15-19(20-5-4-12-29-20)27-10-2-3-11-27/h4-5,8-9,12-13,17,19H,2-3,6-7,10-11,14-16H2,1H3,(H2,23,25,26)
InChIKeyZYHYAPGVVBJXPY-UHFFFAOYSA-N
XLogP3.43
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(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-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766462
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011804
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012715
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine
CID 111968237
1-benzyl-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111758635
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011857
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111323543
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111787821

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111760051) is 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1ccnc(OCC2CC2)c1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is ZYHYAPGVVBJXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-23-22(25-14-18-8-9-24-21(13-18)28-16-17-6-7-17)26-15-19(20-5-4-12-29-20)27-10-2-3-11-27/h4-5,8-9,12-13,17,19H,2-3,6-7,10-11,14-16H2,1H3,(H2,23,25,26).
What are the key properties of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 413.59 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111760051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).