N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide

C33H32N6O2 — CID 56659932

IUPACN-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2C#N)CC1
InChIInChI=1S/C33H32N6O2/c1-2-36-33(41)31(24-9-4-3-5-10-24)39-19-17-38(18-20-39)30-15-14-27(21-26(30)22-34)37-32(40)29-13-7-6-12-28(29)25-11-8-16-35-23-25/h3-16,21,23,31H,2,17-20H2,1H3,(H,36,41)(H,37,40)
InChIKeyVKKRNEMCXLFMQQ-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.87
Rot. Bonds8

About N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide

N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide (PubChem CID 56659932) has the molecular formula C33H32N6O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide
PubChem CID56659932
Molecular FormulaC33H32N6O2
Molecular Weight544.66 g/mol
Exact Mass544.26
IUPAC NameN-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2C#N)CC1
InChIInChI=1S/C33H32N6O2/c1-2-36-33(41)31(24-9-4-3-5-10-24)39-19-17-38(18-20-39)30-15-14-27(21-26(30)22-34)37-32(40)29-13-7-6-12-28(29)25-11-8-16-35-23-25/h3-16,21,23,31H,2,17-20H2,1H3,(H,36,41)(H,37,40)
InChIKeyVKKRNEMCXLFMQQ-UHFFFAOYSA-N
XLogP4.87
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.87
H-Bond Donors ≤ 52
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 N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide?
The IUPAC name of N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide (CID 56659932) is N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide?
The canonical SMILES for N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide is CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2C#N)CC1.
What is the InChIKey of N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide?
The InChIKey is VKKRNEMCXLFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2/c1-2-36-33(41)31(24-9-4-3-5-10-24)39-19-17-38(18-20-39)30-15-14-27(21-26(30)22-34)37-32(40)29-13-7-6-12-28(29)25-11-8-16-35-23-25/h3-16,21,23,31H,2,17-20H2,1H3,(H,36,41)(H,37,40).
What are the key properties of N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide?
N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide has a molecular weight of 544.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-pyridin-3-ylbenzamide is sourced from PubChem (CID 56659932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).