tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate

C20H24N2O4 — CID 174249930

IUPACtert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(23)21-14-17-8-6-15(7-9-17)4-5-16-10-12-18(13-11-16)22(24)25/h6-13H,4-5,14H2,1-3H3,(H,21,23)
InChIKeyFXDGZMJDNJVOJX-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.40
Rot. Bonds6

About tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate (PubChem CID 174249930) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
PubChem CID174249930
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(23)21-14-17-8-6-15(7-9-17)4-5-16-10-12-18(13-11-16)22(24)25/h6-13H,4-5,14H2,1-3H3,(H,21,23)
InChIKeyFXDGZMJDNJVOJX-UHFFFAOYSA-N
XLogP4.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
CID 112605091
2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate
CID 9090996
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate (CID 174249930) is tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate?
The InChIKey is FXDGZMJDNJVOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)26-19(23)21-14-17-8-6-15(7-9-17)4-5-16-10-12-18(13-11-16)22(24)25/h6-13H,4-5,14H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate has a molecular weight of 356.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 174249930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).