1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C21H26ClN3O3 — CID 166412778

IUPAC1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C21H26ClN3O3/c1-2-19(26)23-9-7-16(8-10-23)21(28)25-13-11-24(12-14-25)20(27)15-17-5-3-4-6-18(17)22/h2-6,16H,1,7-15H2
InChIKeyKLOSESJTXOGFNJ-UHFFFAOYSA-N
MW403.91 g/mol
LogP1.98
Rot. Bonds4

About 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166412778) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166412778
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C21H26ClN3O3/c1-2-19(26)23-9-7-16(8-10-23)21(28)25-13-11-24(12-14-25)20(27)15-17-5-3-4-6-18(17)22/h2-6,16H,1,7-15H2
InChIKeyKLOSESJTXOGFNJ-UHFFFAOYSA-N
XLogP1.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989
1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80677921
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743
N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420879
3-(2-chlorophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 47067210
2-(2-bromophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002935
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]oxyacetic acid
CID 63869215
phenyl 4-(1-prop-2-enoylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 166411037
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 48597700
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797575
1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
CID 80677513

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166412778) is 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)CC1.
What is the InChIKey of 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is KLOSESJTXOGFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-2-19(26)23-9-7-16(8-10-23)21(28)25-13-11-24(12-14-25)20(27)15-17-5-3-4-6-18(17)22/h2-6,16H,1,7-15H2.
What are the key properties of 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 403.91 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166412778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).