4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde

C14H15ClN2O2 — CID 174611576

IUPAC4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
SMILESO=CC1CN(C(=O)/C=C/c2cccc(Cl)c2)CCN1
InChIInChI=1S/C14H15ClN2O2/c15-12-3-1-2-11(8-12)4-5-14(19)17-7-6-16-13(9-17)10-18/h1-5,8,10,13,16H,6-7,9H2/b5-4+
InChIKeyYPXLKGLBQDNXKU-SNAWJCMRSA-N
MW278.74 g/mol
LogP1.35
Rot. Bonds3

About 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde

4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde (PubChem CID 174611576) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
PubChem CID174611576
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
SMILESO=CC1CN(C(=O)/C=C/c2cccc(Cl)c2)CCN1
InChIInChI=1S/C14H15ClN2O2/c15-12-3-1-2-11(8-12)4-5-14(19)17-7-6-16-13(9-17)10-18/h1-5,8,10,13,16H,6-7,9H2/b5-4+
InChIKeyYPXLKGLBQDNXKU-SNAWJCMRSA-N
XLogP1.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 6554479
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
N-[(3S)-1-[(Z)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455074
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
N-[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]propanamide
CID 51101463
(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one
CID 102332499
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde?
The IUPAC name of 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde (CID 174611576) is 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde?
The canonical SMILES for 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde is O=CC1CN(C(=O)/C=C/c2cccc(Cl)c2)CCN1.
What is the InChIKey of 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde?
The InChIKey is YPXLKGLBQDNXKU-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-12-3-1-2-11(8-12)4-5-14(19)17-7-6-16-13(9-17)10-18/h1-5,8,10,13,16H,6-7,9H2/b5-4+.
What are the key properties of 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde?
4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde has a molecular weight of 278.74 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174611576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).