N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide

C21H28Cl2N4O2 — CID 1366369

IUPACN-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide
SMILESCC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H28Cl2N4O2/c1-21(2)13-16(11-17(28)14-21)24-5-6-26-7-9-27(10-8-26)20(29)25-15-3-4-18(22)19(23)12-15/h3-4,11-12,24H,5-10,13-14H2,1-2H3,(H,25,29)
InChIKeyHPFFTBLTHMVPMO-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.01
Rot. Bonds5

About N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 1366369) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide
PubChem CID1366369
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC NameN-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide
SMILESCC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H28Cl2N4O2/c1-21(2)13-16(11-17(28)14-21)24-5-6-26-7-9-27(10-8-26)20(29)25-15-3-4-18(22)19(23)12-15/h3-4,11-12,24H,5-10,13-14H2,1-2H3,(H,25,29)
InChIKeyHPFFTBLTHMVPMO-UHFFFAOYSA-N
XLogP4.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide (CID 1366369) is N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide is CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is HPFFTBLTHMVPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O2/c1-21(2)13-16(11-17(28)14-21)24-5-6-26-7-9-27(10-8-26)20(29)25-15-3-4-18(22)19(23)12-15/h3-4,11-12,24H,5-10,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 1366369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).