tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C15H30N4O4 — CID 57011919

IUPACtert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N4O4/c1-14(2,3)22-12(20)18-11(17)19(10-8-7-9-16)13(21)23-15(4,5)6/h7-10,16H2,1-6H3,(H2,17,18,20)
InChIKeyHTQYAGXQSYEOLA-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 57011919) has the molecular formula C15H30N4O4 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID57011919
Molecular FormulaC15H30N4O4
Molecular Weight330.43 g/mol
Exact Mass330.23
IUPAC Nametert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N4O4/c1-14(2,3)22-12(20)18-11(17)19(10-8-7-9-16)13(21)23-15(4,5)6/h7-10,16H2,1-6H3,(H2,17,18,20)
InChIKeyHTQYAGXQSYEOLA-UHFFFAOYSA-N
XLogP2.21
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

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Ethyl bis-Boc-Guanidine
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tert-butyl N-(3-aminopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
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tert-butyl N-[4-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]carbamate
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tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
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tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
CID 57088902
tert-butyl N-(3-aminopropyl)-N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
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tert-butyl N-(4-aminopentyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 57011919) is tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N=C(N)N(CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is HTQYAGXQSYEOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4/c1-14(2,3)22-12(20)18-11(17)19(10-8-7-9-16)13(21)23-15(4,5)6/h7-10,16H2,1-6H3,(H2,17,18,20).
What are the key properties of tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 330.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-aminobutyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 57011919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).