3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide

C14H24N2 — CID 126659987

IUPAC3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide
SMILES[H]/N=C(/CC(C)C1C=CC=CC1)N(CC)CC
InChIInChI=1S/C14H24N2/c1-4-16(5-2)14(15)11-12(3)13-9-7-6-8-10-13/h6-9,12-13,15H,4-5,10-11H2,1-3H3/b15-14-
InChIKeyXDSYTPWSRFEWDZ-PFONDFGASA-N
MW220.36 g/mol
LogP3.46
Rot. Bonds5

About 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide

3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide (PubChem CID 126659987) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide
PubChem CID126659987
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide
SMILES[H]/N=C(/CC(C)C1C=CC=CC1)N(CC)CC
InChIInChI=1S/C14H24N2/c1-4-16(5-2)14(15)11-12(3)13-9-7-6-8-10-13/h6-9,12-13,15H,4-5,10-11H2,1-3H3/b15-14-
InChIKeyXDSYTPWSRFEWDZ-PFONDFGASA-N
XLogP3.46
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide (CID 126659987) is 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide is [H]/N=C(/CC(C)C1C=CC=CC1)N(CC)CC.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide?
The InChIKey is XDSYTPWSRFEWDZ-PFONDFGASA-N. The full InChI is InChI=1S/C14H24N2/c1-4-16(5-2)14(15)11-12(3)13-9-7-6-8-10-13/h6-9,12-13,15H,4-5,10-11H2,1-3H3/b15-14-.
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide?
3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide has a molecular weight of 220.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-N,N-diethylbutanimidamide is sourced from PubChem (CID 126659987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).