1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione

C29H32N4O4 — CID 175547191

IUPAC1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione
SMILESCOc1cccc(CN(c2ccc(CN3CC(=O)NCC3=O)cc2)c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C29H32N4O4/c1-36-27-4-2-3-23(17-27)20-33(26-11-9-24(10-12-26)31-13-15-37-16-14-31)25-7-5-22(6-8-25)19-32-21-28(34)30-18-29(32)35/h2-12,17H,13-16,18-21H2,1H3,(H,30,34)
InChIKeyCSQBDEGLVYAAIN-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.33
Rot. Bonds8

About 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione

1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione (PubChem CID 175547191) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione
PubChem CID175547191
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione
SMILESCOc1cccc(CN(c2ccc(CN3CC(=O)NCC3=O)cc2)c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C29H32N4O4/c1-36-27-4-2-3-23(17-27)20-33(26-11-9-24(10-12-26)31-13-15-37-16-14-31)25-7-5-22(6-8-25)19-32-21-28(34)30-18-29(32)35/h2-12,17H,13-16,18-21H2,1H3,(H,30,34)
InChIKeyCSQBDEGLVYAAIN-UHFFFAOYSA-N
XLogP3.33
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione (CID 175547191) is 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione is COc1cccc(CN(c2ccc(CN3CC(=O)NCC3=O)cc2)c2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione?
The InChIKey is CSQBDEGLVYAAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-36-27-4-2-3-23(17-27)20-33(26-11-9-24(10-12-26)31-13-15-37-16-14-31)25-7-5-22(6-8-25)19-32-21-28(34)30-18-29(32)35/h2-12,17H,13-16,18-21H2,1H3,(H,30,34).
What are the key properties of 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione?
1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione has a molecular weight of 500.60 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 175547191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).