tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate

C21H32N2O4 — CID 163196871

IUPACtert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NCCCCCCC2CO2)cc1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)27-20(25)23-14-16-9-11-17(12-10-16)19(24)22-13-7-5-4-6-8-18-15-26-18/h9-12,18H,4-8,13-15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyMBMLDJDHUVREHZ-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.79
Rot. Bonds10

About tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 163196871) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate
PubChem CID163196871
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NCCCCCCC2CO2)cc1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)27-20(25)23-14-16-9-11-17(12-10-16)19(24)22-13-7-5-4-6-8-18-15-26-18/h9-12,18H,4-8,13-15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyMBMLDJDHUVREHZ-UHFFFAOYSA-N
XLogP3.79
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium
CID 8948701
tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate
CID 41307191
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887005
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887004
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 71900579
tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 8940312
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate (CID 163196871) is tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)NCCCCCCC2CO2)cc1.
What is the InChIKey of tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is MBMLDJDHUVREHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-21(2,3)27-20(25)23-14-16-9-11-17(12-10-16)19(24)22-13-7-5-4-6-8-18-15-26-18/h9-12,18H,4-8,13-15H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 376.50 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 163196871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).