1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone

C29H30ClN3O — CID 121481870

IUPAC1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(=C(C)C)c4cccnc4)c3)cc2)CC1
InChIInChI=1S/C29H30ClN3O/c1-21(2)29(25-5-4-12-31-20-25)26-17-24(18-27(30)19-26)7-6-23-8-10-28(11-9-23)33-15-13-32(14-16-33)22(3)34/h4-12,17-20H,13-16H2,1-3H3/b7-6+
InChIKeySRADALBQDLFZOT-VOTSOKGWSA-N
MW472.03 g/mol
LogP6.42
Rot. Bonds5

About 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 121481870) has the molecular formula C29H30ClN3O and a molecular weight of 472.03 g/mol. Its IUPAC name is 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
PubChem CID121481870
Molecular FormulaC29H30ClN3O
Molecular Weight472.03 g/mol
Exact Mass471.21
IUPAC Name1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(=C(C)C)c4cccnc4)c3)cc2)CC1
InChIInChI=1S/C29H30ClN3O/c1-21(2)29(25-5-4-12-31-20-25)26-17-24(18-27(30)19-26)7-6-23-8-10-28(11-9-23)33-15-13-32(14-16-33)22(3)34/h4-12,17-20H,13-16H2,1-3H3/b7-6+
InChIKeySRADALBQDLFZOT-VOTSOKGWSA-N
XLogP6.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113076863
[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 122439251
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 167917546
N-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]methanesulfonamide
CID 173143971
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9045580
(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385815
4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione
CID 11647810
[1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid
CID 121481884
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine
CID 122439258
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (CID 121481870) is 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(=C(C)C)c4cccnc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is SRADALBQDLFZOT-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H30ClN3O/c1-21(2)29(25-5-4-12-31-20-25)26-17-24(18-27(30)19-26)7-6-23-8-10-28(11-9-23)33-15-13-32(14-16-33)22(3)34/h4-12,17-20H,13-16H2,1-3H3/b7-6+.
What are the key properties of 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 472.03 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121481870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).