tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate

C21H26ClNO4 — CID 156699423

IUPACtert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate
SMILESCOCOc1ccc(C(C)NC(=O)OC(C)(C)C)c(-c2ccccc2Cl)c1
InChIInChI=1S/C21H26ClNO4/c1-14(23-20(24)27-21(2,3)4)16-11-10-15(26-13-25-5)12-18(16)17-8-6-7-9-19(17)22/h6-12,14H,13H2,1-5H3,(H,23,24)
InChIKeyDETUTCBNIHAAIX-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate

tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate (PubChem CID 156699423) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate
PubChem CID156699423
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Nametert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate
SMILESCOCOc1ccc(C(C)NC(=O)OC(C)(C)C)c(-c2ccccc2Cl)c1
InChIInChI=1S/C21H26ClNO4/c1-14(23-20(24)27-21(2,3)4)16-11-10-15(26-13-25-5)12-18(16)17-8-6-7-9-19(17)22/h6-12,14H,13H2,1-5H3,(H,23,24)
InChIKeyDETUTCBNIHAAIX-UHFFFAOYSA-N
XLogP5.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate
CID 140578708
tert-butyl N-[3-[2-fluoro-4-(methoxymethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832651
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate
CID 123948903
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 162342857
tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate (CID 156699423) is tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate is COCOc1ccc(C(C)NC(=O)OC(C)(C)C)c(-c2ccccc2Cl)c1.
What is the InChIKey of tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate?
The InChIKey is DETUTCBNIHAAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-14(23-20(24)27-21(2,3)4)16-11-10-15(26-13-25-5)12-18(16)17-8-6-7-9-19(17)22/h6-12,14H,13H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate?
tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate has a molecular weight of 391.90 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 156699423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).