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

C17H36N4O4 — CID 143224699

IUPACtert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(=NCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N4O4.C2H6/c1-14(2,3)22-12(20)18-11(17-10-8-7-9-16)19-13(21)23-15(4,5)6;1-2/h7-10,16H2,1-6H3,(H2,17,18,19,20,21);1-2H3
InChIKeyQKMIJAWEWVVUOA-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.16
Rot. Bonds4

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

tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane (PubChem CID 143224699) has the molecular formula C17H36N4O4 and a molecular weight of 360.50 g/mol. Its IUPAC name is tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane
PubChem CID143224699
Molecular FormulaC17H36N4O4
Molecular Weight360.50 g/mol
Exact Mass360.27
IUPAC Nametert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(=NCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N4O4.C2H6/c1-14(2,3)22-12(20)18-11(17-10-8-7-9-16)19-13(21)23-15(4,5)6;1-2/h7-10,16H2,1-6H3,(H2,17,18,19,20,21);1-2H3
InChIKeyQKMIJAWEWVVUOA-UHFFFAOYSA-N
XLogP3.16
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.16
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
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propylcarbamimidoyl]carbamate
CID 12099800
tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647372
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-azidoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 24150953
tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 176536214
tert-butyl N-[N'-[3-(diethylamino)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 9947684
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane (CID 143224699) is tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC(=NCCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane?
The InChIKey is QKMIJAWEWVVUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4.C2H6/c1-14(2,3)22-12(20)18-11(17-10-8-7-9-16)19-13(21)23-15(4,5)6;1-2/h7-10,16H2,1-6H3,(H2,17,18,19,20,21);1-2H3.
What are the key properties of tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane?
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane has a molecular weight of 360.50 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 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]carbamate;ethane is sourced from PubChem (CID 143224699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).