tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate

C16H31N5O3 — CID 90995947

IUPACtert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate
SMILESC/N=C(\N)NCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31N5O3/c1-16(2,3)24-15(23)21-11-9-20(10-12-21)13(22)7-5-6-8-19-14(17)18-4/h5-12H2,1-4H3,(H3,17,18,19)
InChIKeyLCAUOTSMJLGLGF-UHFFFAOYSA-N
MW341.46 g/mol
LogP0.77
Rot. Bonds5

About tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 90995947) has the molecular formula C16H31N5O3 and a molecular weight of 341.46 g/mol. Its IUPAC name is tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate
PubChem CID90995947
Molecular FormulaC16H31N5O3
Molecular Weight341.46 g/mol
Exact Mass341.24
IUPAC Nametert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate
SMILESC/N=C(\N)NCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31N5O3/c1-16(2,3)24-15(23)21-11-9-20(10-12-21)13(22)7-5-6-8-19-14(17)18-4/h5-12H2,1-4H3,(H3,17,18,19)
InChIKeyLCAUOTSMJLGLGF-UHFFFAOYSA-N
XLogP0.77
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]pentanoyl]piperazine-1-carboxylate
CID 9605246
tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate
CID 22027799
tert-butyl (3S)-3-[(5-ethyl-1-methyl-4,5-dihydroimidazol-2-yl)amino]piperidine-1-carboxylate
CID 139339480
tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 143567383
tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate
CID 151665903
tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate
CID 166706177
tert-butyl (3S)-3-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 166880593
tert-butyl (3S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 167069666
tert-butyl (3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 167069700
tert-butyl N-[2-[[amino(piperidin-1-yl)methylidene]amino]ethyl]-N-methylcarbamate
CID 99846010
tert-butyl 6-[(2-oxopiperidin-3-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398100
tert-butyl 6-[(6-oxopiperidin-3-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate (CID 90995947) is tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate is C/N=C(\N)NCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate?
The InChIKey is LCAUOTSMJLGLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O3/c1-16(2,3)24-15(23)21-11-9-20(10-12-21)13(22)7-5-6-8-19-14(17)18-4/h5-12H2,1-4H3,(H3,17,18,19).
What are the key properties of tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 341.46 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 90995947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).