tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate

C22H28N2O7 — CID 69423559

IUPACtert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate
SMILESCOc1ccc(CN(CC(O)c2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C22H28N2O7/c1-22(2,3)31-21(26)23(13-16-8-11-18(29-4)12-20(16)30-5)14-19(25)15-6-9-17(10-7-15)24(27)28/h6-12,19,25H,13-14H2,1-5H3
InChIKeyOLEOODVPCZRWBX-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.08
Rot. Bonds8

About tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate

tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate (PubChem CID 69423559) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate
PubChem CID69423559
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Nametert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate
SMILESCOc1ccc(CN(CC(O)c2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C22H28N2O7/c1-22(2,3)31-21(26)23(13-16-8-11-18(29-4)12-20(16)30-5)14-19(25)15-6-9-17(10-7-15)24(27)28/h6-12,19,25H,13-14H2,1-5H3
InChIKeyOLEOODVPCZRWBX-UHFFFAOYSA-N
XLogP4.08
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate
CID 67440875
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321
tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
CID 59622859
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
CID 102134797
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
N'-[2-(2,4-dimethoxyphenyl)acetyl]-4-nitrobenzohydrazide
CID 9401565
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111297457
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
CID 175573139
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate
CID 67439134
4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid
CID 139194868

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate (CID 69423559) is tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate is COc1ccc(CN(CC(O)c2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate?
The InChIKey is OLEOODVPCZRWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-22(2,3)31-21(26)23(13-16-8-11-18(29-4)12-20(16)30-5)14-19(25)15-6-9-17(10-7-15)24(27)28/h6-12,19,25H,13-14H2,1-5H3.
What are the key properties of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate?
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate has a molecular weight of 432.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 69423559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).