[(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate

C20H33NO3 — CID 101176549

IUPAC[(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate
SMILESCOc1ccccc1[C@H](CC(C)(C)C)OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H33NO3/c1-14(2)21(15(3)4)19(22)24-18(13-20(5,6)7)16-11-9-10-12-17(16)23-8/h9-12,14-15,18H,13H2,1-8H3/t18-/m0/s1
InChIKeyQVFUYQFYXTYOPL-SFHVURJKSA-N
MW335.49 g/mol
LogP5.43
Rot. Bonds6

About [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate

[(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate (PubChem CID 101176549) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate
PubChem CID101176549
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name[(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate
SMILESCOc1ccccc1[C@H](CC(C)(C)C)OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H33NO3/c1-14(2)21(15(3)4)19(22)24-18(13-20(5,6)7)16-11-9-10-12-17(16)23-8/h9-12,14-15,18H,13H2,1-8H3/t18-/m0/s1
InChIKeyQVFUYQFYXTYOPL-SFHVURJKSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)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

[(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate
CID 101176545
[(2S)-2-[di(propan-2-yl)carbamoyloxy]-2-phenylethyl] N,N-di(propan-2-yl)carbamate
CID 102588636
[(2,6-dimethoxybenzoyl)-[(2S)-2,4,4-trimethylpentyl]phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 26967458
N-ethyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylpentanamide
CID 58313512
2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060788
2-bromo-N-[1-(2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 114327366
1-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-propan-2-ylurea
CID 90598262
methyl 2-hydroxy-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644838
[2-[hydroxy(phenyl)methyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 15423381
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
methyl 2-(2-methoxyphenyl)-4-methylpentanoate
CID 112508329
propan-2-yl 3-(2-methoxyphenyl)butanoate
CID 10609854

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate (CID 101176549) is [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate is COc1ccccc1[C@H](CC(C)(C)C)OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is QVFUYQFYXTYOPL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33NO3/c1-14(2)21(15(3)4)19(22)24-18(13-20(5,6)7)16-11-9-10-12-17(16)23-8/h9-12,14-15,18H,13H2,1-8H3/t18-/m0/s1.
What are the key properties of [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate?
[(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 335.49 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 101176549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).