3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

C23H28ClN3O — CID 109029997

IUPAC3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCc1c(Cl)cccc1NCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O/c1-19-21(24)10-5-11-22(19)25-13-12-23(28)27-17-15-26(16-18-27)14-6-9-20-7-3-2-4-8-20/h2-11,25H,12-18H2,1H3/b9-6+
InChIKeyHVHRQWIEMPEWPZ-RMKNXTFCSA-N
MW397.95 g/mol
LogP4.31
Rot. Bonds7

About 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 109029997) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID109029997
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCc1c(Cl)cccc1NCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O/c1-19-21(24)10-5-11-22(19)25-13-12-23(28)27-17-15-26(16-18-27)14-6-9-20-7-3-2-4-8-20/h2-11,25H,12-18H2,1H3/b9-6+
InChIKeyHVHRQWIEMPEWPZ-RMKNXTFCSA-N
XLogP4.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029979
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
3-(4-ethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029986
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032
2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 109004538
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
2-(3-chloro-2-methylanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995630
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (CID 109029997) is 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is Cc1c(Cl)cccc1NCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is HVHRQWIEMPEWPZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-19-21(24)10-5-11-22(19)25-13-12-23(28)27-17-15-26(16-18-27)14-6-9-20-7-3-2-4-8-20/h2-11,25H,12-18H2,1H3/b9-6+.
What are the key properties of 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 397.95 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109029997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).