tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate

C18H35N5O4 — CID 109466498

IUPACtert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H35N5O4/c1-17(2,3)26-15(24)21-10-8-9-20-14(19-7)22-13-11-23(12-13)16(25)27-18(4,5)6/h13H,8-12H2,1-7H3,(H,21,24)(H2,19,20,22)
InChIKeyYGPWRMBESUQIPH-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.69
Rot. Bonds5

About tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466498) has the molecular formula C18H35N5O4 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466498
Molecular FormulaC18H35N5O4
Molecular Weight385.51 g/mol
Exact Mass385.27
IUPAC Nametert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H35N5O4/c1-17(2,3)26-15(24)21-10-8-9-20-14(19-7)22-13-11-23(12-13)16(25)27-18(4,5)6/h13H,8-12H2,1-7H3,(H,21,24)(H2,19,20,22)
InChIKeyYGPWRMBESUQIPH-UHFFFAOYSA-N
XLogP1.69
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467140
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465791
tert-butyl 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465490
tert-butyl 3-[[N-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl 3-[[N'-methyl-N-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466445
tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466498) is tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is YGPWRMBESUQIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O4/c1-17(2,3)26-15(24)21-10-8-9-20-14(19-7)22-13-11-23(12-13)16(25)27-18(4,5)6/h13H,8-12H2,1-7H3,(H,21,24)(H2,19,20,22).
What are the key properties of tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 1.69, 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-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).