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

C26H26IN3O4 — CID 17127949

IUPACN-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(I)cc4)cc3)CC2)c1
InChIInChI=1S/C26H26IN3O4/c1-33-23-15-19(16-24(17-23)34-2)26(32)30-13-11-29(12-14-30)22-9-7-21(8-10-22)28-25(31)18-3-5-20(27)6-4-18/h3-10,15-17H,11-14H2,1-2H3,(H,28,31)
InChIKeyBGUHMIJERDPZIM-UHFFFAOYSA-N
MW571.42 g/mol
LogP4.52
Rot. Bonds6

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

N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide (PubChem CID 17127949) has the molecular formula C26H26IN3O4 and a molecular weight of 571.42 g/mol. Its IUPAC name is N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
PubChem CID17127949
Molecular FormulaC26H26IN3O4
Molecular Weight571.42 g/mol
Exact Mass571.10
IUPAC NameN-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(I)cc4)cc3)CC2)c1
InChIInChI=1S/C26H26IN3O4/c1-33-23-15-19(16-24(17-23)34-2)26(32)30-13-11-29(12-14-30)22-9-7-21(8-10-22)28-25(31)18-3-5-20(27)6-4-18/h3-10,15-17H,11-14H2,1-2H3,(H,28,31)
InChIKeyBGUHMIJERDPZIM-UHFFFAOYSA-N
XLogP4.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
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
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
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
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17128061
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 1055982
2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17128071

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide?
The IUPAC name of N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide (CID 17127949) is N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide.
What is the SMILES notation for N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide?
The canonical SMILES for N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(I)cc4)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide?
The InChIKey is BGUHMIJERDPZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26IN3O4/c1-33-23-15-19(16-24(17-23)34-2)26(32)30-13-11-29(12-14-30)22-9-7-21(8-10-22)28-25(31)18-3-5-20(27)6-4-18/h3-10,15-17H,11-14H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide?
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide has a molecular weight of 571.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide is sourced from PubChem (CID 17127949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).