N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide

C30H33N3O2 — CID 169271267

IUPACN,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(N2CCN(Cc3ccccc3C#Cc3cccc(O)c3)CC2)cc1
InChIInChI=1S/C30H33N3O2/c1-3-32(4-2)30(35)26-14-16-28(17-15-26)33-20-18-31(19-21-33)23-27-10-6-5-9-25(27)13-12-24-8-7-11-29(34)22-24/h5-11,14-17,22,34H,3-4,18-21,23H2,1-2H3
InChIKeyPCCAPFIWVFHFGP-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.60
Rot. Bonds6

About N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide

N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169271267) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169271267
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC NameN,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(N2CCN(Cc3ccccc3C#Cc3cccc(O)c3)CC2)cc1
InChIInChI=1S/C30H33N3O2/c1-3-32(4-2)30(35)26-14-16-28(17-15-26)33-20-18-31(19-21-33)23-27-10-6-5-9-25(27)13-12-24-8-7-11-29(34)22-24/h5-11,14-17,22,34H,3-4,18-21,23H2,1-2H3
InChIKeyPCCAPFIWVFHFGP-UHFFFAOYSA-N
XLogP4.60
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064464
4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169270980
6-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271189
N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 169271098
N,N-diethyl-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272776
4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide
CID 169271825
4-[(1-benzylpiperidin-4-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 10226133
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
6-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271787
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid
CID 169273165
prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 169272411
4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 11306169

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide (CID 169271267) is N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide is CCN(CC)C(=O)c1ccc(N2CCN(Cc3ccccc3C#Cc3cccc(O)c3)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is PCCAPFIWVFHFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-3-32(4-2)30(35)26-14-16-28(17-15-26)33-20-18-31(19-21-33)23-27-10-6-5-9-25(27)13-12-24-8-7-11-29(34)22-24/h5-11,14-17,22,34H,3-4,18-21,23H2,1-2H3.
What are the key properties of N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?
N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 467.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).