3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C29H34N4O3 — CID 44564814

IUPAC3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34N4O3/c1-30(18-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25)19-17-29(34)32-22-20-31(21-23-32)26-12-14-27(15-13-26)33(35)36/h2-15,28H,16-23H2,1H3
InChIKeyZKSPWTXSXSXFPO-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.79
Rot. Bonds10

About 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 44564814) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID44564814
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34N4O3/c1-30(18-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25)19-17-29(34)32-22-20-31(21-23-32)26-12-14-27(15-13-26)33(35)36/h2-15,28H,16-23H2,1H3
InChIKeyZKSPWTXSXSXFPO-UHFFFAOYSA-N
XLogP4.79
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 44564814) is 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZKSPWTXSXSXFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-30(18-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25)19-17-29(34)32-22-20-31(21-23-32)26-12-14-27(15-13-26)33(35)36/h2-15,28H,16-23H2,1H3.
What are the key properties of 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 486.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-diphenylpropyl(methyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 44564814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).