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

C18H34N4O4 — CID 87785686

IUPACtert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)/C(=N/CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N4O4/c1-8-13-22(16(24)26-18(5,6)7)14(20-12-10-9-11-19)21-15(23)25-17(2,3)4/h8H,1,9-13,19H2,2-7H3,(H,20,21,23)
InChIKeyPKNQJEFHDMLWLR-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.03
Rot. Bonds6

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

tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate (PubChem CID 87785686) has the molecular formula C18H34N4O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
PubChem CID87785686
Molecular FormulaC18H34N4O4
Molecular Weight370.49 g/mol
Exact Mass370.26
IUPAC Nametert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)/C(=N/CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N4O4/c1-8-13-22(16(24)26-18(5,6)7)14(20-12-10-9-11-19)21-15(23)25-17(2,3)4/h8H,1,9-13,19H2,2-7H3,(H,20,21,23)
InChIKeyPKNQJEFHDMLWLR-UHFFFAOYSA-N
XLogP3.03
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate (CID 87785686) is tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)/C(=N/CCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The InChIKey is PKNQJEFHDMLWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O4/c1-8-13-22(16(24)26-18(5,6)7)14(20-12-10-9-11-19)21-15(23)25-17(2,3)4/h8H,1,9-13,19H2,2-7H3,(H,20,21,23).
What are the key properties of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate has a molecular weight of 370.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 87785686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).