tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C20H38N6O3 — CID 109465816

IUPACtert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCCN1CCC(C(N)=O)CC1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H38N6O3/c1-20(2,3)29-19(28)26-13-16(14-26)24-18(22-4)23-9-5-6-10-25-11-7-15(8-12-25)17(21)27/h15-16H,5-14H2,1-4H3,(H2,21,27)(H2,22,23,24)
InChIKeyIYWVAWPJTYBVHW-UHFFFAOYSA-N
MW410.56 g/mol
LogP0.75
Rot. Bonds7

About tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465816) has the molecular formula C20H38N6O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465816
Molecular FormulaC20H38N6O3
Molecular Weight410.56 g/mol
Exact Mass410.30
IUPAC Nametert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCCN1CCC(C(N)=O)CC1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H38N6O3/c1-20(2,3)29-19(28)26-13-16(14-26)24-18(22-4)23-9-5-6-10-25-11-7-15(8-12-25)17(21)27/h15-16H,5-14H2,1-4H3,(H2,21,27)(H2,22,23,24)
InChIKeyIYWVAWPJTYBVHW-UHFFFAOYSA-N
XLogP0.75
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 50.75
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'}

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465490
tert-butyl 3-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465817
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
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-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467140
tert-butyl N-[5-(3-carbamoylpyrrolidin-1-yl)pentyl]carbamate
CID 126820899

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109465816) is tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCCCN1CCC(C(N)=O)CC1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is IYWVAWPJTYBVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O3/c1-20(2,3)29-19(28)26-13-16(14-26)24-18(22-4)23-9-5-6-10-25-11-7-15(8-12-25)17(21)27/h15-16H,5-14H2,1-4H3,(H2,21,27)(H2,22,23,24).
What are the key properties of tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).