tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate

C21H28N2O5 — CID 142191033

IUPACtert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate
SMILESCOc1ccc(-c2ccc(C)c(N(O)OC)c2)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H28N2O5/c1-14-7-8-15(12-19(14)23(25)27-6)18-10-9-17(26-5)11-16(18)13-22-20(24)28-21(2,3)4/h7-12,25H,13H2,1-6H3,(H,22,24)
InChIKeyLBFSNHQXKVCLRW-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate

tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate (PubChem CID 142191033) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate
PubChem CID142191033
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nametert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate
SMILESCOc1ccc(-c2ccc(C)c(N(O)OC)c2)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H28N2O5/c1-14-7-8-15(12-19(14)23(25)27-6)18-10-9-17(26-5)11-16(18)13-22-20(24)28-21(2,3)4/h7-12,25H,13H2,1-6H3,(H,22,24)
InChIKeyLBFSNHQXKVCLRW-UHFFFAOYSA-N
XLogP4.45
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(2-cyclohex-2-en-1-yl-4-methoxyphenyl)methyl]carbamate
CID 178067096
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
methyl 2-chloro-6-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 89467468
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate (CID 142191033) is tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate is COc1ccc(-c2ccc(C)c(N(O)OC)c2)c(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate?
The InChIKey is LBFSNHQXKVCLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-14-7-8-15(12-19(14)23(25)27-6)18-10-9-17(26-5)11-16(18)13-22-20(24)28-21(2,3)4/h7-12,25H,13H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate?
tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate has a molecular weight of 388.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-[hydroxy(methoxy)amino]-4-methylphenyl]-5-methoxyphenyl]methyl]carbamate is sourced from PubChem (CID 142191033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).