[phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate

C18H24ClN3O3 — CID 174743867

IUPAC[phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccccc1)N1CCN(C(=O)C2CCNCC2)CC1
InChIInChI=1S/C18H24ClN3O3/c19-18(24)25-17(15-4-2-1-3-5-15)22-12-10-21(11-13-22)16(23)14-6-8-20-9-7-14/h1-5,14,17,20H,6-13H2
InChIKeyLBPSATMBWMQIEM-UHFFFAOYSA-N
MW365.86 g/mol
LogP2.20
Rot. Bonds4

About [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate

[phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate (PubChem CID 174743867) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate.

Molecular Properties

Compound Name[phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate
PubChem CID174743867
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name[phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccccc1)N1CCN(C(=O)C2CCNCC2)CC1
InChIInChI=1S/C18H24ClN3O3/c19-18(24)25-17(15-4-2-1-3-5-15)22-12-10-21(11-13-22)16(23)14-6-8-20-9-7-14/h1-5,14,17,20H,6-13H2
InChIKeyLBPSATMBWMQIEM-UHFFFAOYSA-N
XLogP2.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate?
The IUPAC name of [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate (CID 174743867) is [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate.
What is the SMILES notation for [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate?
The canonical SMILES for [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate is O=C(Cl)OC(c1ccccc1)N1CCN(C(=O)C2CCNCC2)CC1.
What is the InChIKey of [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate?
The InChIKey is LBPSATMBWMQIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c19-18(24)25-17(15-4-2-1-3-5-15)22-12-10-21(11-13-22)16(23)14-6-8-20-9-7-14/h1-5,14,17,20H,6-13H2.
What are the key properties of [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate?
[phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate has a molecular weight of 365.86 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate is sourced from PubChem (CID 174743867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).