N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide

C15H21N3O — CID 88560542

IUPACN,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide
SMILESCC(C)=CC(C(=O)N(CCC#N)CCC#N)=C(C)C
InChIInChI=1S/C15H21N3O/c1-12(2)11-14(13(3)4)15(19)18(9-5-7-16)10-6-8-17/h11H,5-6,9-10H2,1-4H3
InChIKeyJJHDYYFYBCJTOD-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.94
Rot. Bonds6

About N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide

N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide (PubChem CID 88560542) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide
PubChem CID88560542
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide
SMILESCC(C)=CC(C(=O)N(CCC#N)CCC#N)=C(C)C
InChIInChI=1S/C15H21N3O/c1-12(2)11-14(13(3)4)15(19)18(9-5-7-16)10-6-8-17/h11H,5-6,9-10H2,1-4H3
InChIKeyJJHDYYFYBCJTOD-UHFFFAOYSA-N
XLogP2.94
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide (CID 88560542) is N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide is CC(C)=CC(C(=O)N(CCC#N)CCC#N)=C(C)C.
What is the InChIKey of N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide?
The InChIKey is JJHDYYFYBCJTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12(2)11-14(13(3)4)15(19)18(9-5-7-16)10-6-8-17/h11H,5-6,9-10H2,1-4H3.
What are the key properties of N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide?
N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide has a molecular weight of 259.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-4-methyl-2-propan-2-ylidenepent-3-enamide is sourced from PubChem (CID 88560542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).