tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C18H36N4O4 — CID 25215070

IUPACtert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N4O4/c1-17(2,3)25-15(23)21-14(22-16(24)26-18(4,5)6)20-13-11-9-7-8-10-12-19/h7-13,19H2,1-6H3,(H2,20,21,22,23,24)
InChIKeyVHRINKBQWPLXBK-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 25215070) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID25215070
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Nametert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N4O4/c1-17(2,3)25-15(23)21-14(22-16(24)26-18(4,5)6)20-13-11-9-7-8-10-12-19/h7-13,19H2,1-6H3,(H2,20,21,22,23,24)
InChIKeyVHRINKBQWPLXBK-UHFFFAOYSA-N
XLogP3.30
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
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'}

Analyze tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 25215070) is tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is VHRINKBQWPLXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O4/c1-17(2,3)25-15(23)21-14(22-16(24)26-18(4,5)6)20-13-11-9-7-8-10-12-19/h7-13,19H2,1-6H3,(H2,20,21,22,23,24).
What are the key properties of tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 372.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 25215070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).