N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide

C26H36Cl2N2O2 — CID 18860073

IUPACN-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N/C(=C/c1c(Cl)cccc1Cl)C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H36Cl2N2O2/c1-26(2,3)25(32)29-23(17-20-21(27)15-10-16-22(20)28)24(31)30(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h10,15-19H,4-9,11-14H2,1-3H3,(H,29,32)/b23-17+
InChIKeyJWRLBJRZXYAVIZ-HAVVHWLPSA-N
MW479.49 g/mol
LogP6.99
Rot. Bonds5

About N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide

N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide (PubChem CID 18860073) has the molecular formula C26H36Cl2N2O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
PubChem CID18860073
Molecular FormulaC26H36Cl2N2O2
Molecular Weight479.49 g/mol
Exact Mass478.22
IUPAC NameN-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N/C(=C/c1c(Cl)cccc1Cl)C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H36Cl2N2O2/c1-26(2,3)25(32)29-23(17-20-21(27)15-10-16-22(20)28)24(31)30(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h10,15-19H,4-9,11-14H2,1-3H3,(H,29,32)/b23-17+
InChIKeyJWRLBJRZXYAVIZ-HAVVHWLPSA-N
XLogP6.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide (CID 18860073) is N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N/C(=C/c1c(Cl)cccc1Cl)C(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
The InChIKey is JWRLBJRZXYAVIZ-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H36Cl2N2O2/c1-26(2,3)25(32)29-23(17-20-21(27)15-10-16-22(20)28)24(31)30(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h10,15-19H,4-9,11-14H2,1-3H3,(H,29,32)/b23-17+.
What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide has a molecular weight of 479.49 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18860073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).