3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide

C27H28ClN3O2 — CID 17050618

IUPAC3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)c(Cl)c4)cc3)CC2)cc1
InChIInChI=1S/C27H28ClN3O2/c1-3-20-5-8-21(9-6-20)27(33)31-16-14-30(15-17-31)24-12-10-23(11-13-24)29-26(32)22-7-4-19(2)25(28)18-22/h4-13,18H,3,14-17H2,1-2H3,(H,29,32)
InChIKeyZYMSSTMNEOHPEH-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.43
Rot. Bonds5

About 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide

3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide (PubChem CID 17050618) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
PubChem CID17050618
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)c(Cl)c4)cc3)CC2)cc1
InChIInChI=1S/C27H28ClN3O2/c1-3-20-5-8-21(9-6-20)27(33)31-16-14-30(15-17-31)24-12-10-23(11-13-24)29-26(32)22-7-4-19(2)25(28)18-22/h4-13,18H,3,14-17H2,1-2H3,(H,29,32)
InChIKeyZYMSSTMNEOHPEH-UHFFFAOYSA-N
XLogP5.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3,4-dimethoxybenzamide
CID 17358556
3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17358334
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
CID 17358702
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide (CID 17050618) is 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide is CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)c(Cl)c4)cc3)CC2)cc1.
What is the InChIKey of 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide?
The InChIKey is ZYMSSTMNEOHPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-3-20-5-8-21(9-6-20)27(33)31-16-14-30(15-17-31)24-12-10-23(11-13-24)29-26(32)22-7-4-19(2)25(28)18-22/h4-13,18H,3,14-17H2,1-2H3,(H,29,32).
What are the key properties of 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide?
3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide has a molecular weight of 461.99 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 17050618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).