tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate

C18H25N3O2 — CID 169468745

IUPACtert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate
SMILESCN(CCC#N)c1ccc(C=CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)20-13-5-7-15-8-10-16(11-9-15)21(4)14-6-12-19/h5,7-11H,6,13-14H2,1-4H3,(H,20,22)
InChIKeyZPEGZOVMWGHUHG-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate

tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate (PubChem CID 169468745) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate
PubChem CID169468745
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate
SMILESCN(CCC#N)c1ccc(C=CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)20-13-5-7-15-8-10-16(11-9-15)21(4)14-6-12-19/h5,7-11H,6,13-14H2,1-4H3,(H,20,22)
InChIKeyZPEGZOVMWGHUHG-UHFFFAOYSA-N
XLogP3.57
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate (CID 169468745) is tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate is CN(CCC#N)c1ccc(C=CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate?
The InChIKey is ZPEGZOVMWGHUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)20-13-5-7-15-8-10-16(11-9-15)21(4)14-6-12-19/h5,7-11H,6,13-14H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate?
tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate has a molecular weight of 315.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169468745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).