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

C26H25ClIN3O4 — CID 17127955

IUPAC2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3)CC2)c1
InChIInChI=1S/C26H25ClIN3O4/c1-34-21-13-17(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)23-15-18(28)3-8-24(23)27/h3-8,13-16H,9-12H2,1-2H3,(H,29,32)
InChIKeyYVPDNSDFQXWUHO-UHFFFAOYSA-N
MW605.86 g/mol
LogP5.18
Rot. Bonds6

About 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide

2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide (PubChem CID 17127955) has the molecular formula C26H25ClIN3O4 and a molecular weight of 605.86 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
PubChem CID17127955
Molecular FormulaC26H25ClIN3O4
Molecular Weight605.86 g/mol
Exact Mass605.06
IUPAC Name2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3)CC2)c1
InChIInChI=1S/C26H25ClIN3O4/c1-34-21-13-17(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)23-15-18(28)3-8-24(23)27/h3-8,13-16H,9-12H2,1-2H3,(H,29,32)
InChIKeyYVPDNSDFQXWUHO-UHFFFAOYSA-N
XLogP5.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 55.18
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]-4-iodobenzamide
CID 17127949
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1296484
2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127940
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17128006
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 21172300
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17128061
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17128129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
The IUPAC name of 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide (CID 17127955) is 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3)CC2)c1.
What is the InChIKey of 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
The InChIKey is YVPDNSDFQXWUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClIN3O4/c1-34-21-13-17(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)23-15-18(28)3-8-24(23)27/h3-8,13-16H,9-12H2,1-2H3,(H,29,32).
What are the key properties of 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide has a molecular weight of 605.86 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide is sourced from PubChem (CID 17127955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).