1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one

C31H36ClN3O4 — CID 148541106

IUPAC1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one
SMILESCOc1cc(Cl)c(CC(=O)N2CCN(c3ccc(CC(=O)CNc4ccc(C)cc4C)cc3)CC2)c(OC)c1
InChIInChI=1S/C31H36ClN3O4/c1-21-5-10-29(22(2)15-21)33-20-25(36)16-23-6-8-24(9-7-23)34-11-13-35(14-12-34)31(37)19-27-28(32)17-26(38-3)18-30(27)39-4/h5-10,15,17-18,33H,11-14,16,19-20H2,1-4H3
InChIKeyMSEJNXZFRVSRBA-UHFFFAOYSA-N
MW550.10 g/mol
LogP5.09
Rot. Bonds10

About 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one

1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one (PubChem CID 148541106) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one.

Molecular Properties

Compound Name1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one
PubChem CID148541106
Molecular FormulaC31H36ClN3O4
Molecular Weight550.10 g/mol
Exact Mass549.24
IUPAC Name1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one
SMILESCOc1cc(Cl)c(CC(=O)N2CCN(c3ccc(CC(=O)CNc4ccc(C)cc4C)cc3)CC2)c(OC)c1
InChIInChI=1S/C31H36ClN3O4/c1-21-5-10-29(22(2)15-21)33-20-25(36)16-23-6-8-24(9-7-23)34-11-13-35(14-12-34)31(37)19-27-28(32)17-26(38-3)18-30(27)39-4/h5-10,15,17-18,33H,11-14,16,19-20H2,1-4H3
InChIKeyMSEJNXZFRVSRBA-UHFFFAOYSA-N
XLogP5.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one
CID 159831282
2-(2-fluoro-4-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 37479293
2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18096733
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020
4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide
CID 70949288
4-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111468
1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113080639
2-(2,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18104397
2-(4-methoxyphenyl)-1-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]ethanone
CID 113076293
1-[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077100
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027051

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one?
The IUPAC name of 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one (CID 148541106) is 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one.
What is the SMILES notation for 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one?
The canonical SMILES for 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one is COc1cc(Cl)c(CC(=O)N2CCN(c3ccc(CC(=O)CNc4ccc(C)cc4C)cc3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one?
The InChIKey is MSEJNXZFRVSRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-21-5-10-29(22(2)15-21)33-20-25(36)16-23-6-8-24(9-7-23)34-11-13-35(14-12-34)31(37)19-27-28(32)17-26(38-3)18-30(27)39-4/h5-10,15,17-18,33H,11-14,16,19-20H2,1-4H3.
What are the key properties of 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one?
1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one has a molecular weight of 550.10 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(2,4-dimethylanilino)propan-2-one is sourced from PubChem (CID 148541106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).