benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate

C19H19IN2O3 — CID 108567896

IUPACbenzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C19H19IN2O3/c20-17-9-5-4-8-16(17)18(23)21-10-12-22(13-11-21)19(24)25-14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyVJEXIZGIAGZDAC-UHFFFAOYSA-N
MW450.28 g/mol
LogP3.39
Rot. Bonds3

About benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate

benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate (PubChem CID 108567896) has the molecular formula C19H19IN2O3 and a molecular weight of 450.28 g/mol. Its IUPAC name is benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
PubChem CID108567896
Molecular FormulaC19H19IN2O3
Molecular Weight450.28 g/mol
Exact Mass450.04
IUPAC Namebenzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C19H19IN2O3/c20-17-9-5-4-8-16(17)18(23)21-10-12-22(13-11-21)19(24)25-14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyVJEXIZGIAGZDAC-UHFFFAOYSA-N
XLogP3.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
2-methylpropyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 55978583
benzyl piperidine-1-carboxylate
CID 158057698
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate (CID 108567896) is benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)c2ccccc2I)CC1.
What is the InChIKey of benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate?
The InChIKey is VJEXIZGIAGZDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2O3/c20-17-9-5-4-8-16(17)18(23)21-10-12-22(13-11-21)19(24)25-14-15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate?
benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate has a molecular weight of 450.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 108567896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).