N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide

C16H21N3O — CID 168905818

IUPACN-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCC(N)c1c(C#N)cccc1C(C)CC
InChIInChI=1S/C16H21N3O/c1-4-11(3)13-8-6-7-12(9-17)16(13)14(18)10-19-15(20)5-2/h5-8,11,14H,2,4,10,18H2,1,3H3,(H,19,20)
InChIKeyBDOLRHVSSUSVPU-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.37
Rot. Bonds6

About N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide

N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide (PubChem CID 168905818) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide
PubChem CID168905818
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCC(N)c1c(C#N)cccc1C(C)CC
InChIInChI=1S/C16H21N3O/c1-4-11(3)13-8-6-7-12(9-17)16(13)14(18)10-19-15(20)5-2/h5-8,11,14H,2,4,10,18H2,1,3H3,(H,19,20)
InChIKeyBDOLRHVSSUSVPU-UHFFFAOYSA-N
XLogP2.37
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide (CID 168905818) is N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide is C=CC(=O)NCC(N)c1c(C#N)cccc1C(C)CC.
What is the InChIKey of N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide?
The InChIKey is BDOLRHVSSUSVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-11(3)13-8-6-7-12(9-17)16(13)14(18)10-19-15(20)5-2/h5-8,11,14H,2,4,10,18H2,1,3H3,(H,19,20).
What are the key properties of N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide?
N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 168905818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).