N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide

C31H36ClN3O6 — CID 17092762

IUPACN-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C31H36ClN3O6/c1-5-39-27-18-21(19-28(40-6-2)29(27)41-7-3)30(36)33-23-9-11-24(12-10-23)34-14-16-35(17-15-34)31(37)25-20-22(32)8-13-26(25)38-4/h8-13,18-20H,5-7,14-17H2,1-4H3,(H,33,36)
InChIKeyJVLSRQNGLXLSSQ-UHFFFAOYSA-N
MW582.10 g/mol
LogP5.76
Rot. Bonds11

About N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide

N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide (PubChem CID 17092762) has the molecular formula C31H36ClN3O6 and a molecular weight of 582.10 g/mol. Its IUPAC name is N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
PubChem CID17092762
Molecular FormulaC31H36ClN3O6
Molecular Weight582.10 g/mol
Exact Mass581.23
IUPAC NameN-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C31H36ClN3O6/c1-5-39-27-18-21(19-28(40-6-2)29(27)41-7-3)30(36)33-23-9-11-24(12-10-23)34-14-16-35(17-15-34)31(37)25-20-22(32)8-13-26(25)38-4/h8-13,18-20H,5-7,14-17H2,1-4H3,(H,33,36)
InChIKeyJVLSRQNGLXLSSQ-UHFFFAOYSA-N
XLogP5.76
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.10
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092737
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 17092794
3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17358334
2-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092733
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 17092937
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 17092914
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17091685
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17092855
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide (CID 17092762) is N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)cc2)cc(OCC)c1OCC.
What is the InChIKey of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide?
The InChIKey is JVLSRQNGLXLSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O6/c1-5-39-27-18-21(19-28(40-6-2)29(27)41-7-3)30(36)33-23-9-11-24(12-10-23)34-14-16-35(17-15-34)31(37)25-20-22(32)8-13-26(25)38-4/h8-13,18-20H,5-7,14-17H2,1-4H3,(H,33,36).
What are the key properties of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide?
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide has a molecular weight of 582.10 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 17092762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).