tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C16H32N4O4 — CID 11013360

IUPACtert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N4O4/c1-15(2,3)23-13(21)19-12(18-11-9-7-8-10-17)20-14(22)24-16(4,5)6/h7-11,17H2,1-6H3,(H2,18,19,20,21,22)
InChIKeyBUYKGDWHJJZUHK-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 11013360) has the molecular formula C16H32N4O4 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID11013360
Molecular FormulaC16H32N4O4
Molecular Weight344.46 g/mol
Exact Mass344.24
IUPAC Nametert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N4O4/c1-15(2,3)23-13(21)19-12(18-11-9-7-8-10-17)20-14(22)24-16(4,5)6/h7-11,17H2,1-6H3,(H2,18,19,20,21,22)
InChIKeyBUYKGDWHJJZUHK-UHFFFAOYSA-N
XLogP2.52
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.52
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'}

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Related Compounds

tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 9879914
Carbamic acid, N,N inverted exclamation marka-[(3-aminopropyl)carbonimidoyl]bis-, C,C inverted exclamation marka-bis(1,1-dimethylethyl) ester
CID 10519491
2-(2-Aminoethyl)-1,3-di-Boc-guanidine
CID 10990304
1-Cyclopentyl-2,3-bis(tert-butoxycarbonyl)guanidine
CID 12099802
Bis(1,1-dimethylethyl) [[(8-aminooctyl)imino]methylene]biscarbamate
CID 25214054
tert-butyl N-[N'-hexyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 17843703
tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 176536214
Mono-6-N-diBoc-guanyl-1,6-hexadiamine
CID 10522403
N,N'-[(4-Iminobutyl)carbgonimidoyl]bis-C,C'-bis(1,1-dimethylethyl) Ester Carbamic Acid
CID 10616439
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-pentylcarbamimidoyl]carbamate
CID 10782598
tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11047256
N-(3-Aminopropyl)-N'-tert-butoxycarbonyl guanidine
CID 15308298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 11013360) is tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is BUYKGDWHJJZUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O4/c1-15(2,3)23-13(21)19-12(18-11-9-7-8-10-17)20-14(22)24-16(4,5)6/h7-11,17H2,1-6H3,(H2,18,19,20,21,22).
What are the key properties of tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 344.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(5-aminopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 11013360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).