2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

C25H23ClIN3O2 — CID 1296484

IUPAC2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3)CC2)cc1
InChIInChI=1S/C25H23ClIN3O2/c1-17-2-4-18(5-3-17)25(32)30-14-12-29(13-15-30)21-9-7-20(8-10-21)28-24(31)22-16-19(27)6-11-23(22)26/h2-11,16H,12-15H2,1H3,(H,28,31)
InChIKeyRVMJTCHKGDPVNZ-UHFFFAOYSA-N
MW559.84 g/mol
LogP5.47
Rot. Bonds4

About 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 1296484) has the molecular formula C25H23ClIN3O2 and a molecular weight of 559.84 g/mol. Its IUPAC name is 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID1296484
Molecular FormulaC25H23ClIN3O2
Molecular Weight559.84 g/mol
Exact Mass559.05
IUPAC Name2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3)CC2)cc1
InChIInChI=1S/C25H23ClIN3O2/c1-17-2-4-18(5-3-17)25(32)30-14-12-29(13-15-30)21-9-7-20(8-10-21)28-24(31)22-16-19(27)6-11-23(22)26/h2-11,16H,12-15H2,1H3,(H,28,31)
InChIKeyRVMJTCHKGDPVNZ-UHFFFAOYSA-N
XLogP5.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 55.47
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

2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 17127955
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 21172300
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 4224455
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50896011
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3917677
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
2,6-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23095359

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (CID 1296484) is 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3)CC2)cc1.
What is the InChIKey of 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is RVMJTCHKGDPVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClIN3O2/c1-17-2-4-18(5-3-17)25(32)30-14-12-29(13-15-30)21-9-7-20(8-10-21)28-24(31)22-16-19(27)6-11-23(22)26/h2-11,16H,12-15H2,1H3,(H,28,31).
What are the key properties of 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 559.84 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 1296484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).