tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate

C20H31N3O5 — CID 141206096

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O5/c1-19(2,3)27-17(24)22-16(21)23(18(25)28-20(4,5)6)12-13-26-14-15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,21,22,24)
InChIKeyLSAFQOMWEFEJMG-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate (PubChem CID 141206096) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
PubChem CID141206096
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O5/c1-19(2,3)27-17(24)22-16(21)23(18(25)28-20(4,5)6)12-13-26-14-15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,21,22,24)
InChIKeyLSAFQOMWEFEJMG-UHFFFAOYSA-N
XLogP3.90
TPSA100.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
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-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 139533782
tert-butyl N-[(2-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177409125
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate
CID 140999461
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 141206098
tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173328405
benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
CID 150075946
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(E)-3-naphthalen-1-ylprop-2-enyl]carbamate
CID 138974331
tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172717774
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoic acid
CID 66744702
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175886823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate (CID 141206096) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCOCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate?
The InChIKey is LSAFQOMWEFEJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-19(2,3)27-17(24)22-16(21)23(18(25)28-20(4,5)6)12-13-26-14-15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,21,22,24).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate has a molecular weight of 393.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate is sourced from PubChem (CID 141206096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).