N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide

C22H31ClN4O3 — CID 123910612

IUPACN-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESCC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H31ClN4O3/c1-16(2)20(25(4)21(29)14-24-15-28)13-17(3)22(30)27-11-9-26(10-12-27)19-8-6-5-7-18(19)23/h5-8,13,15-16,20H,9-12,14H2,1-4H3,(H,24,28)
InChIKeyOEDKNRDPLYETPD-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.16
Rot. Bonds8

About N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide

N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (PubChem CID 123910612) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide.

Molecular Properties

Compound NameN-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
PubChem CID123910612
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC NameN-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESCC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H31ClN4O3/c1-16(2)20(25(4)21(29)14-24-15-28)13-17(3)22(30)27-11-9-26(10-12-27)19-8-6-5-7-18(19)23/h5-8,13,15-16,20H,9-12,14H2,1-4H3,(H,24,28)
InChIKeyOEDKNRDPLYETPD-UHFFFAOYSA-N
XLogP2.16
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,3S)-6-(azepan-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273306
N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273315
N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273389
(2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 89273430
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 89273473
(2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 123538932
(2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123624985
1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane
CID 158460066
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 18545021

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The IUPAC name of N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (CID 123910612) is N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide.
What is the SMILES notation for N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The canonical SMILES for N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide is CC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The InChIKey is OEDKNRDPLYETPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3/c1-16(2)20(25(4)21(29)14-24-15-28)13-17(3)22(30)27-11-9-26(10-12-27)19-8-6-5-7-18(19)23/h5-8,13,15-16,20H,9-12,14H2,1-4H3,(H,24,28).
What are the key properties of N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide has a molecular weight of 434.97 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide is sourced from PubChem (CID 123910612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).