methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate

C27H32N4O2 — CID 70587823

IUPACmethyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCC(Cc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O2/c1-33-27(32)25-19-22(28)12-13-26(25)29-20-24(18-21-8-4-2-5-9-21)31-16-14-30(15-17-31)23-10-6-3-7-11-23/h2-13,19,24,29H,14-18,20,28H2,1H3
InChIKeyDMEODGSTKXBZDC-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.90
Rot. Bonds8

About methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate

methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate (PubChem CID 70587823) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
PubChem CID70587823
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Namemethyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCC(Cc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O2/c1-33-27(32)25-19-22(28)12-13-26(25)29-20-24(18-21-8-4-2-5-9-21)31-16-14-30(15-17-31)23-10-6-3-7-11-23/h2-13,19,24,29H,14-18,20,28H2,1H3
InChIKeyDMEODGSTKXBZDC-UHFFFAOYSA-N
XLogP3.90
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
The IUPAC name of methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate (CID 70587823) is methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate is COC(=O)c1cc(N)ccc1NCC(Cc1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
The InChIKey is DMEODGSTKXBZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-33-27(32)25-19-22(28)12-13-26(25)29-20-24(18-21-8-4-2-5-9-21)31-16-14-30(15-17-31)23-10-6-3-7-11-23/h2-13,19,24,29H,14-18,20,28H2,1H3.
What are the key properties of methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate has a molecular weight of 444.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate is sourced from PubChem (CID 70587823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).