tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate

C16H23ClN2O3 — CID 113054791

IUPACtert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-12(20)19(11-13-7-5-6-8-14(13)17)10-9-18-15(21)22-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21)
InChIKeyLEYNEIWMCCILJC-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate (PubChem CID 113054791) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
PubChem CID113054791
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-12(20)19(11-13-7-5-6-8-14(13)17)10-9-18-15(21)22-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21)
InChIKeyLEYNEIWMCCILJC-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]-2,2-dimethylpropanamide
CID 113054741
N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]-2-(4-chlorophenyl)acetamide
CID 113054765
N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]-2,6-dimethoxybenzamide
CID 113054757
tert-butyl N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]carbamate
CID 113055221
N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylcarbamoylamino)ethyl]acetamide
CID 113054795
tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate
CID 113059766
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylcarbamoylamino)ethyl]acetamide
CID 113054788
tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 10129334
4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
CID 39369198
tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060024
tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate
CID 103781133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate (CID 113054791) is tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate is CC(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate?
The InChIKey is LEYNEIWMCCILJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-12(20)19(11-13-7-5-6-8-14(13)17)10-9-18-15(21)22-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate has a molecular weight of 326.82 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 113054791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).