3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide

C26H25Cl2N3O4 — CID 17127951

IUPAC3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)CC2)c1
InChIInChI=1S/C26H25Cl2N3O4/c1-34-21-13-18(14-22(16-21)35-2)26(33)31-11-9-30(10-12-31)20-6-4-19(5-7-20)29-25(32)17-3-8-23(27)24(28)15-17/h3-8,13-16H,9-12H2,1-2H3,(H,29,32)
InChIKeyGCEHEVXIULVJFO-UHFFFAOYSA-N
MW514.41 g/mol
LogP5.23
Rot. Bonds6

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

3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17127951) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17127951
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)CC2)c1
InChIInChI=1S/C26H25Cl2N3O4/c1-34-21-13-18(14-22(16-21)35-2)26(33)31-11-9-30(10-12-31)20-6-4-19(5-7-20)29-25(32)17-3-8-23(27)24(28)15-17/h3-8,13-16H,9-12H2,1-2H3,(H,29,32)
InChIKeyGCEHEVXIULVJFO-UHFFFAOYSA-N
XLogP5.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
CID 17127949
2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 17127955
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17128129
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17128061
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127940
5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17128006

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide (CID 17127951) is 3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)CC2)c1.
What is the InChIKey of 3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is GCEHEVXIULVJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-34-21-13-18(14-22(16-21)35-2)26(33)31-11-9-30(10-12-31)20-6-4-19(5-7-20)29-25(32)17-3-8-23(27)24(28)15-17/h3-8,13-16H,9-12H2,1-2H3,(H,29,32).
What are the key properties of 3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 514.41 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17127951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).