4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

C32H29N5O2 — CID 11443718

IUPAC4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C32H29N5O2/c38-32(33-25-15-17-27(18-16-25)39-26-11-5-2-6-12-26)37-21-19-36(20-22-37)31-29-14-8-7-13-28(29)30(34-35-31)23-24-9-3-1-4-10-24/h1-18H,19-23H2,(H,33,38)
InChIKeyOSROMKJPLNROHE-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.37
Rot. Bonds6

About 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 11443718) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID11443718
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C32H29N5O2/c38-32(33-25-15-17-27(18-16-25)39-26-11-5-2-6-12-26)37-21-19-36(20-22-37)31-29-14-8-7-13-28(29)30(34-35-31)23-24-9-3-1-4-10-24/h1-18H,19-23H2,(H,33,38)
InChIKeyOSROMKJPLNROHE-UHFFFAOYSA-N
XLogP6.37
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 11443718) is 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is OSROMKJPLNROHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c38-32(33-25-15-17-27(18-16-25)39-26-11-5-2-6-12-26)37-21-19-36(20-22-37)31-29-14-8-7-13-28(29)30(34-35-31)23-24-9-3-1-4-10-24/h1-18H,19-23H2,(H,33,38).
What are the key properties of 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylphthalazin-1-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11443718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).