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

C21H26N4OS — CID 111011467

IUPAC1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1cc2ccccc2o1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H26N4OS/c1-22-21(23-14-17-13-16-7-2-3-8-19(16)26-17)24-15-18(20-9-6-12-27-20)25-10-4-5-11-25/h2-3,6-9,12-13,18H,4-5,10-11,14-15H2,1H3,(H2,22,23,24)
InChIKeyDCBURJDTBJFUNL-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.00
Rot. Bonds6

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

1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111011467) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111011467
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1cc2ccccc2o1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H26N4OS/c1-22-21(23-14-17-13-16-7-2-3-8-19(16)26-17)24-15-18(20-9-6-12-27-20)25-10-4-5-11-25/h2-3,6-9,12-13,18H,4-5,10-11,14-15H2,1H3,(H2,22,23,24)
InChIKeyDCBURJDTBJFUNL-UHFFFAOYSA-N
XLogP4.00
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.00
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-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111510106
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451
1-[2-(1-benzofuran-2-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111771548
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine
CID 111968237
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111008247
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-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012254
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111771615
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111012757
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111011467) is 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1cc2ccccc2o1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is DCBURJDTBJFUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-22-21(23-14-17-13-16-7-2-3-8-19(16)26-17)24-15-18(20-9-6-12-27-20)25-10-4-5-11-25/h2-3,6-9,12-13,18H,4-5,10-11,14-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 382.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111011467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).