3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide

C32H39N3O5 — CID 17358334

IUPAC3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(CC)cc4)CC3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C32H39N3O5/c1-5-23-9-11-24(12-10-23)32(37)35-19-17-34(18-20-35)27-15-13-26(14-16-27)33-31(36)25-21-28(38-6-2)30(40-8-4)29(22-25)39-7-3/h9-16,21-22H,5-8,17-20H2,1-4H3,(H,33,36)
InChIKeyDLFXDZYXBYVRBZ-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.66
Rot. Bonds11

About 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide

3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17358334) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17358334
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Name3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(CC)cc4)CC3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C32H39N3O5/c1-5-23-9-11-24(12-10-23)32(37)35-19-17-34(18-20-35)27-15-13-26(14-16-27)33-31(36)25-21-28(38-6-2)30(40-8-4)29(22-25)39-7-3/h9-16,21-22H,5-8,17-20H2,1-4H3,(H,33,36)
InChIKeyDLFXDZYXBYVRBZ-UHFFFAOYSA-N
XLogP5.66
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3,4-dimethoxybenzamide
CID 17358556
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17091685
3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 17050618
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17092762
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
CID 17358702
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
3-bromo-4,5-diethoxy-N-(4-ethylphenyl)benzamide
CID 3960539
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
3,4,5-triethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 2945862
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate
CID 168569737

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide (CID 17358334) is 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide is CCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(CC)cc4)CC3)cc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is DLFXDZYXBYVRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-5-23-9-11-24(12-10-23)32(37)35-19-17-34(18-20-35)27-15-13-26(14-16-27)33-31(36)25-21-28(38-6-2)30(40-8-4)29(22-25)39-7-3/h9-16,21-22H,5-8,17-20H2,1-4H3,(H,33,36).
What are the key properties of 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide?
3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 545.68 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17358334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).