tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate

C21H33N5O3 — CID 109465442

IUPACtert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ccc(N2CCOCC2)cc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(27)26-14-17(15-26)24-19(22-4)23-13-16-5-7-18(8-6-16)25-9-11-28-12-10-25/h5-8,17H,9-15H2,1-4H3,(H2,22,23,24)
InChIKeyPNHUUKKGDLMGOS-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465442) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465442
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nametert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ccc(N2CCOCC2)cc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(27)26-14-17(15-26)24-19(22-4)23-13-16-5-7-18(8-6-16)25-9-11-28-12-10-25/h5-8,17H,9-15H2,1-4H3,(H2,22,23,24)
InChIKeyPNHUUKKGDLMGOS-UHFFFAOYSA-N
XLogP1.81
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465686
tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465831
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341
tert-butyl 3-[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467156
tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883570
tert-butyl 3-[[N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465346
tert-butyl 3-[[N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466183
tert-butyl 3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466282
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
N-tert-butyl-2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111385398
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109465442) is tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCc1ccc(N2CCOCC2)cc1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is PNHUUKKGDLMGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-21(2,3)29-20(27)26-14-17(15-26)24-19(22-4)23-13-16-5-7-18(8-6-16)25-9-11-28-12-10-25/h5-8,17H,9-15H2,1-4H3,(H2,22,23,24).
What are the key properties of tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).