methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate

C27H29N3O3 — CID 44573578

IUPACmethyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C27H29N3O3/c1-33-27(32)25-10-4-9-24(17-25)26(31)29-18-20-5-2-7-22(15-20)23-8-3-6-21(16-23)19-30-13-11-28-12-14-30/h2-10,15-17,28H,11-14,18-19H2,1H3,(H,29,31)
InChIKeyMYLFFZKGICCWIN-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.48
Rot. Bonds7

About methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate

methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate (PubChem CID 44573578) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate
PubChem CID44573578
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namemethyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C27H29N3O3/c1-33-27(32)25-10-4-9-24(17-25)26(31)29-18-20-5-2-7-22(15-20)23-8-3-6-21(16-23)19-30-13-11-28-12-14-30/h2-10,15-17,28H,11-14,18-19H2,1H3,(H,29,31)
InChIKeyMYLFFZKGICCWIN-UHFFFAOYSA-N
XLogP3.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate (CID 44573578) is methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.
What is the InChIKey of methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate?
The InChIKey is MYLFFZKGICCWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-33-27(32)25-10-4-9-24(17-25)26(31)29-18-20-5-2-7-22(15-20)23-8-3-6-21(16-23)19-30-13-11-28-12-14-30/h2-10,15-17,28H,11-14,18-19H2,1H3,(H,29,31).
What are the key properties of methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate?
methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate has a molecular weight of 443.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate is sourced from PubChem (CID 44573578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).