1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C21H35N5OS — CID 111283787

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C21H35N5OS/c1-2-22-21(23-14-17-7-8-26(16-17)18-5-6-18)24-15-19(20-4-3-13-28-20)25-9-11-27-12-10-25/h3-4,13,17-19H,2,5-12,14-16H2,1H3,(H2,22,23,24)
InChIKeyATDGOYTYZDGGPC-UHFFFAOYSA-N
MW405.61 g/mol
LogP2.16
Rot. Bonds8

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111283787) has the molecular formula C21H35N5OS and a molecular weight of 405.61 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111283787
Molecular FormulaC21H35N5OS
Molecular Weight405.61 g/mol
Exact Mass405.26
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C21H35N5OS/c1-2-22-21(23-14-17-7-8-26(16-17)18-5-6-18)24-15-19(20-4-3-13-28-20)25-9-11-27-12-10-25/h3-4,13,17-19H,2,5-12,14-16H2,1H3,(H2,22,23,24)
InChIKeyATDGOYTYZDGGPC-UHFFFAOYSA-N
XLogP2.16
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 52.16
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

1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284800
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111765046
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111323466
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325959
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284325
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-sulfamoylethyl)guanidine
CID 111284759
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283481
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111246993
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283627
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111228851

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111283787) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCC1CCN(C2CC2)C1.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is ATDGOYTYZDGGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5OS/c1-2-22-21(23-14-17-7-8-26(16-17)18-5-6-18)24-15-19(20-4-3-13-28-20)25-9-11-27-12-10-25/h3-4,13,17-19H,2,5-12,14-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 405.61 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111283787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).