3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C29H32N4O4 — CID 44564746

IUPAC3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C29H32N4O4/c1-30(16-14-24-25-6-2-4-8-27(25)37-28-9-5-3-7-26(24)28)17-15-29(34)32-20-18-31(19-21-32)22-10-12-23(13-11-22)33(35)36/h2-13,24H,14-21H2,1H3
InChIKeyRGWWTHDDTJREMB-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.89
Rot. Bonds8

About 3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 44564746) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID44564746
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C29H32N4O4/c1-30(16-14-24-25-6-2-4-8-27(25)37-28-9-5-3-7-26(24)28)17-15-29(34)32-20-18-31(19-21-32)22-10-12-23(13-11-22)33(35)36/h2-13,24H,14-21H2,1H3
InChIKeyRGWWTHDDTJREMB-UHFFFAOYSA-N
XLogP4.89
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 44564746) is 3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is RGWWTHDDTJREMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-30(16-14-24-25-6-2-4-8-27(25)37-28-9-5-3-7-26(24)28)17-15-29(34)32-20-18-31(19-21-32)22-10-12-23(13-11-22)33(35)36/h2-13,24H,14-21H2,1H3.
What are the key properties of 3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 500.60 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 44564746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).