tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C17H34N4O4 — CID 10522403

IUPACtert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O4/c1-16(2,3)24-14(22)20-13(19-12-10-8-7-9-11-18)21-15(23)25-17(4,5)6/h7-12,18H2,1-6H3,(H2,19,20,21,22,23)
InChIKeyBQKPZRONQZKFSZ-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.91
Rot. Bonds6

About tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 10522403) has the molecular formula C17H34N4O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID10522403
Molecular FormulaC17H34N4O4
Molecular Weight358.48 g/mol
Exact Mass358.26
IUPAC Nametert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O4/c1-16(2,3)24-14(22)20-13(19-12-10-8-7-9-11-18)21-15(23)25-17(4,5)6/h7-12,18H2,1-6H3,(H2,19,20,21,22,23)
InChIKeyBQKPZRONQZKFSZ-UHFFFAOYSA-N
XLogP2.91
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.91
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'-(6-aminohexyl)-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'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 10522403) is tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is BQKPZRONQZKFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O4/c1-16(2,3)24-14(22)20-13(19-12-10-8-7-9-11-18)21-15(23)25-17(4,5)6/h7-12,18H2,1-6H3,(H2,19,20,21,22,23).
What are the key properties of tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 358.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(6-aminohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 10522403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).