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

C27H26Cl2IN3O3 — CID 21172300

IUPAC2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C27H26Cl2IN3O3/c1-2-15-36-21-7-3-18(4-8-21)27(35)33-13-11-32(12-14-33)25-10-6-20(17-24(25)29)31-26(34)22-16-19(30)5-9-23(22)28/h3-10,16-17H,2,11-15H2,1H3,(H,31,34)
InChIKeyXSPPKLSMJYAIGW-UHFFFAOYSA-N
MW638.33 g/mol
LogP6.60
Rot. Bonds7

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

2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide (PubChem CID 21172300) has the molecular formula C27H26Cl2IN3O3 and a molecular weight of 638.33 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
PubChem CID21172300
Molecular FormulaC27H26Cl2IN3O3
Molecular Weight638.33 g/mol
Exact Mass637.04
IUPAC Name2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C27H26Cl2IN3O3/c1-2-15-36-21-7-3-18(4-8-21)27(35)33-13-11-32(12-14-33)25-10-6-20(17-24(25)29)31-26(34)22-16-19(30)5-9-23(22)28/h3-10,16-17H,2,11-15H2,1H3,(H,31,34)
InChIKeyXSPPKLSMJYAIGW-UHFFFAOYSA-N
XLogP6.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.33
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 21168713
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23101203
4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 21169787
2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21167366
3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17376506
2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21170031
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
CID 21171009
N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3834228
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 21171837
2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 4224455
(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 21169351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide (CID 21172300) is 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
The InChIKey is XSPPKLSMJYAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2IN3O3/c1-2-15-36-21-7-3-18(4-8-21)27(35)33-13-11-32(12-14-33)25-10-6-20(17-24(25)29)31-26(34)22-16-19(30)5-9-23(22)28/h3-10,16-17H,2,11-15H2,1H3,(H,31,34).
What are the key properties of 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide has a molecular weight of 638.33 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide is sourced from PubChem (CID 21172300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).