2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C21H30ClN5OS — CID 109423164

IUPAC2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H30ClN5OS/c1-4-23-21(26(3)14-19-15-29-16(2)25-19)24-13-20(27-8-10-28-11-9-27)17-6-5-7-18(22)12-17/h5-7,12,15,20H,4,8-11,13-14H2,1-3H3,(H,23,24)
InChIKeyJVYOTODPBVIASV-UHFFFAOYSA-N
MW436.03 g/mol
LogP3.58
Rot. Bonds7

About 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109423164) has the molecular formula C21H30ClN5OS and a molecular weight of 436.03 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109423164
Molecular FormulaC21H30ClN5OS
Molecular Weight436.03 g/mol
Exact Mass435.19
IUPAC Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H30ClN5OS/c1-4-23-21(26(3)14-19-15-29-16(2)25-19)24-13-20(27-8-10-28-11-9-27)17-6-5-7-18(22)12-17/h5-7,12,15,20H,4,8-11,13-14H2,1-3H3,(H,23,24)
InChIKeyJVYOTODPBVIASV-UHFFFAOYSA-N
XLogP3.58
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.03
LogP ≤ 53.58
H-Bond Donors ≤ 51
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

3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422508
2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010211
3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424696
3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423755
2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423011
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932711
3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422567
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109424333
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652
3-ethyl-2-(2-methoxy-2-phenylethyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421375
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421770
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849199

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109423164) is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is JVYOTODPBVIASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5OS/c1-4-23-21(26(3)14-19-15-29-16(2)25-19)24-13-20(27-8-10-28-11-9-27)17-6-5-7-18(22)12-17/h5-7,12,15,20H,4,8-11,13-14H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 436.03 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109423164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).