2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate

C16H21N3O2 — CID 86638601

IUPAC2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(/C(C#N)=C/N(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-12(2)11-21-16(20)18-15-7-5-13(6-8-15)14(9-17)10-19(3)4/h5-8,10,12H,11H2,1-4H3,(H,18,20)/b14-10+
InChIKeyKDSBQTZCXAEQLY-GXDHUFHOSA-N
MW287.36 g/mol
LogP3.32
Rot. Bonds5

About 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate

2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate (PubChem CID 86638601) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate
PubChem CID86638601
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(/C(C#N)=C/N(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-12(2)11-21-16(20)18-15-7-5-13(6-8-15)14(9-17)10-19(3)4/h5-8,10,12H,11H2,1-4H3,(H,18,20)/b14-10+
InChIKeyKDSBQTZCXAEQLY-GXDHUFHOSA-N
XLogP3.32
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]carbamate
CID 18877627
propyl 4-(2-methylpropoxycarbonylamino)benzoate
CID 43404774
2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate
CID 134439148
[(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate
CID 125485467
2-methylpropyl N-(4-sulfamoylphenyl)carbamate
CID 18934427
2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate
CID 134439150
2-methylpropyl N-[4-(2-amino-2-sulfanylideneethyl)phenyl]carbamate
CID 62302077
2-methylpropyl N-(4-amino-2-cyanophenyl)carbamate
CID 43551360
[4-(2-methylpropoxycarbonylamino)phenyl] propan-2-yl carbonate
CID 150585771
2-methylpropyl N-(3-cyanothiophen-2-yl)carbamate
CID 14015035
(E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile
CID 163353821
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate (CID 86638601) is 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate is CC(C)COC(=O)Nc1ccc(/C(C#N)=C/N(C)C)cc1.
What is the InChIKey of 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate?
The InChIKey is KDSBQTZCXAEQLY-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)11-21-16(20)18-15-7-5-13(6-8-15)14(9-17)10-19(3)4/h5-8,10,12H,11H2,1-4H3,(H,18,20)/b14-10+.
What are the key properties of 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate?
2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate is sourced from PubChem (CID 86638601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).