3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

C25H24IN3O2 — CID 1392008

IUPAC3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1
InChIInChI=1S/C25H24IN3O2/c1-18-5-2-3-8-23(18)25(31)29-15-13-28(14-16-29)22-11-9-21(10-12-22)27-24(30)19-6-4-7-20(26)17-19/h2-12,17H,13-16H2,1H3,(H,27,30)
InChIKeyLVMDIJAEAJADQT-UHFFFAOYSA-N
MW525.39 g/mol
LogP4.81
Rot. Bonds4

About 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 1392008) has the molecular formula C25H24IN3O2 and a molecular weight of 525.39 g/mol. Its IUPAC name is 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID1392008
Molecular FormulaC25H24IN3O2
Molecular Weight525.39 g/mol
Exact Mass525.09
IUPAC Name3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1
InChIInChI=1S/C25H24IN3O2/c1-18-5-2-3-8-23(18)25(31)29-15-13-28(14-16-29)22-11-9-21(10-12-22)27-24(30)19-6-4-7-20(26)17-19/h2-12,17H,13-16H2,1H3,(H,27,30)
InChIKeyLVMDIJAEAJADQT-UHFFFAOYSA-N
XLogP4.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056092
3,4-dimethyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500935
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
2-methoxy-3-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2948670
(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 1056129
2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 4224455
3-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 171151506
4-[4-[(2-methylbenzoyl)amino]phenyl]-N-phenylpiperazine-1-carboxamide
CID 1056962
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 78777425
2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21167344
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (CID 1392008) is 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1.
What is the InChIKey of 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is LVMDIJAEAJADQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN3O2/c1-18-5-2-3-8-23(18)25(31)29-15-13-28(14-16-29)22-11-9-21(10-12-22)27-24(30)19-6-4-7-20(26)17-19/h2-12,17H,13-16H2,1H3,(H,27,30).
What are the key properties of 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 525.39 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 1392008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).