tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate

C22H28N2O5 — CID 167888687

IUPACtert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate
SMILESCOc1ccc(O)c(C(C)NC(=O)c2ccccc2CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H28N2O5/c1-14(18-12-16(28-5)10-11-19(18)25)24-20(26)17-9-7-6-8-15(17)13-23-21(27)29-22(2,3)4/h6-12,14,25H,13H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyPEGKVJYGXGWPSW-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 167888687) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate
PubChem CID167888687
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nametert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate
SMILESCOc1ccc(O)c(C(C)NC(=O)c2ccccc2CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H28N2O5/c1-14(18-12-16(28-5)10-11-19(18)25)24-20(26)17-9-7-6-8-15(17)13-23-21(27)29-22(2,3)4/h6-12,14,25H,13H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyPEGKVJYGXGWPSW-UHFFFAOYSA-N
XLogP3.92
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167869396
tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate
CID 170337687
tert-butyl N-[2-[2-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167890398
2-[1-[(2-ethylphenyl)methylamino]ethyl]-4-methoxyphenol
CID 64682615
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
N-(2-ethylphenyl)-N'-[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]oxamide
CID 95316895
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
tert-butyl N-[2-[2-[[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167780378
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
CID 135072661
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate (CID 167888687) is tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate is COc1ccc(O)c(C(C)NC(=O)c2ccccc2CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is PEGKVJYGXGWPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(18-12-16(28-5)10-11-19(18)25)24-20(26)17-9-7-6-8-15(17)13-23-21(27)29-22(2,3)4/h6-12,14,25H,13H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 167888687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).