tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate

C16H21N3O3 — CID 113064370

IUPACtert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O3/c1-12(20)19(14-7-5-13(11-17)6-8-14)10-9-18-15(21)22-16(2,3)4/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyDSUVDWVXECRZFO-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.44
Rot. Bonds4

About tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate

tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate (PubChem CID 113064370) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
PubChem CID113064370
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O3/c1-12(20)19(14-7-5-13(11-17)6-8-14)10-9-18-15(21)22-16(2,3)4/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyDSUVDWVXECRZFO-UHFFFAOYSA-N
XLogP2.44
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060024
tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate
CID 113061339
N-[2-(N-acetyl-4-cyanoanilino)ethyl]pentanamide
CID 113064309
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide
CID 113064324
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-methoxybenzamide
CID 113064327
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 113064337
tert-butyl N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]carbamate
CID 113062437
methyl N-[2-(N-acetyl-4-fluoroanilino)ethyl]carbamate
CID 113059341
methyl N-[2-(N-acetyl-4-ethylanilino)ethyl]carbamate
CID 113058449
methyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-phenylcarbamate
CID 155963850

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate (CID 113064370) is tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate is CC(=O)N(CCNC(=O)OC(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate?
The InChIKey is DSUVDWVXECRZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12(20)19(14-7-5-13(11-17)6-8-14)10-9-18-15(21)22-16(2,3)4/h5-8H,9-10H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate?
tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate is sourced from PubChem (CID 113064370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).