tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate

C19H30N6O3 — CID 109466320

IUPACtert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30N6O3/c1-13-6-7-15(22-10-13)24-16(26)8-9-21-17(20-5)23-14-11-25(12-14)18(27)28-19(2,3)4/h6-7,10,14H,8-9,11-12H2,1-5H3,(H2,20,21,23)(H,22,24,26)
InChIKeyVZVJYEKDBSNWDR-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.50
Rot. Bonds5

About tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466320) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466320
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Nametert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30N6O3/c1-13-6-7-15(22-10-13)24-16(26)8-9-21-17(20-5)23-14-11-25(12-14)18(27)28-19(2,3)4/h6-7,10,14H,8-9,11-12H2,1-5H3,(H2,20,21,23)(H,22,24,26)
InChIKeyVZVJYEKDBSNWDR-UHFFFAOYSA-N
XLogP1.50
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110958020
ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330060
tert-butyl N-[3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887316
3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111924268
3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111018353
tert-butyl 3-[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467045
3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111018352
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111910768
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466808
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466320) is tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is VZVJYEKDBSNWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3/c1-13-6-7-15(22-10-13)24-16(26)8-9-21-17(20-5)23-14-11-25(12-14)18(27)28-19(2,3)4/h6-7,10,14H,8-9,11-12H2,1-5H3,(H2,20,21,23)(H,22,24,26).
What are the key properties of tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).