tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C18H31N5O2S — CID 109465730

IUPACtert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCC(c1cccs1)N(C)C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N5O2S/c1-18(2,3)25-17(24)23-11-13(12-23)21-16(19-4)20-10-14(22(5)6)15-8-7-9-26-15/h7-9,13-14H,10-12H2,1-6H3,(H2,19,20,21)
InChIKeySWCXDPVHXVGFCC-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.14
Rot. Bonds5

About tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465730) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465730
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Nametert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCC(c1cccs1)N(C)C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N5O2S/c1-18(2,3)25-17(24)23-11-13(12-23)21-16(19-4)20-10-14(22(5)6)15-8-7-9-26-15/h7-9,13-14H,10-12H2,1-6H3,(H2,19,20,21)
InChIKeySWCXDPVHXVGFCC-UHFFFAOYSA-N
XLogP2.14
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.14
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

tert-butyl 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]pyrrolidine-1-carboxylate
CID 103801716
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256531
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887508
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963481
tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465389
tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466143
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl 3-(1-thiophen-2-ylpropylamino)azetidine-1-carboxylate
CID 63303145
tert-butyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]azetidine-1-carboxylate
CID 63302805
tert-butyl 3-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466088
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924379
tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109465730) is tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCC(c1cccs1)N(C)C)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is SWCXDPVHXVGFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-18(2,3)25-17(24)23-11-13(12-23)21-16(19-4)20-10-14(22(5)6)15-8-7-9-26-15/h7-9,13-14H,10-12H2,1-6H3,(H2,19,20,21).
What are the key properties of tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 381.55 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).