tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C18H33N5O4 — CID 176536214

IUPACtert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)N=C=NCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N5O4/c1-16(2,3)21-12-19-10-11-20-13(22-14(24)26-17(4,5)6)23-15(25)27-18(7,8)9/h10-11H2,1-9H3,(H2,20,22,23,24,25)
InChIKeyCUUBLXZYWPJMOU-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.36
Rot. Bonds3

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

tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 176536214) has the molecular formula C18H33N5O4 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID176536214
Molecular FormulaC18H33N5O4
Molecular Weight383.49 g/mol
Exact Mass383.25
IUPAC Nametert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)N=C=NCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N5O4/c1-16(2,3)21-12-19-10-11-20-13(22-14(24)26-17(4,5)6)23-15(25)27-18(7,8)9/h10-11H2,1-9H3,(H2,20,22,23,24,25)
InChIKeyCUUBLXZYWPJMOU-UHFFFAOYSA-N
XLogP3.36
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10990695
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
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'-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 9861105
tert-butyl N-[N'-[3-(diethylamino)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 9947684
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 176536214) is tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)N=C=NCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is CUUBLXZYWPJMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O4/c1-16(2,3)21-12-19-10-11-20-13(22-14(24)26-17(4,5)6)23-15(25)27-18(7,8)9/h10-11H2,1-9H3,(H2,20,22,23,24,25).
What are the key properties of tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 383.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[2-(tert-butyliminomethylideneamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 176536214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).