3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one

C29H35N3O4 — CID 16746430

IUPAC3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C29H35N3O4/c1-30(2)22-12-10-21(11-13-22)25(29-26(33)18-24(35-3)19-27(29)36-4)20-28(34)32-16-14-31(15-17-32)23-8-6-5-7-9-23/h5-13,18-19,25,33H,14-17,20H2,1-4H3
InChIKeyYMCKRQQOVMNUHN-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.35
Rot. Bonds8

About 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one

3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 16746430) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID16746430
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C29H35N3O4/c1-30(2)22-12-10-21(11-13-22)25(29-26(33)18-24(35-3)19-27(29)36-4)20-28(34)32-16-14-31(15-17-32)23-8-6-5-7-9-23/h5-13,18-19,25,33H,14-17,20H2,1-4H3
InChIKeyYMCKRQQOVMNUHN-UHFFFAOYSA-N
XLogP4.35
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 16746430) is 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one is COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is YMCKRQQOVMNUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-30(2)22-12-10-21(11-13-22)25(29-26(33)18-24(35-3)19-27(29)36-4)20-28(34)32-16-14-31(15-17-32)23-8-6-5-7-9-23/h5-13,18-19,25,33H,14-17,20H2,1-4H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 489.62 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 16746430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).