[1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate

C18H25N3O3 — CID 175467980

IUPAC[1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2cccc(N3CCC(C=O)CC3)c2)CC1
InChIInChI=1S/C18H25N3O3/c19-18(23)24-17-6-10-21(11-7-17)16-3-1-2-15(12-16)20-8-4-14(13-22)5-9-20/h1-3,12-14,17H,4-11H2,(H2,19,23)
InChIKeyCSJGJICDDLRDPU-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.17
Rot. Bonds4

About [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate

[1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate (PubChem CID 175467980) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate
PubChem CID175467980
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2cccc(N3CCC(C=O)CC3)c2)CC1
InChIInChI=1S/C18H25N3O3/c19-18(23)24-17-6-10-21(11-7-17)16-3-1-2-15(12-16)20-8-4-14(13-22)5-9-20/h1-3,12-14,17H,4-11H2,(H2,19,23)
InChIKeyCSJGJICDDLRDPU-UHFFFAOYSA-N
XLogP2.17
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate (CID 175467980) is [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate is NC(=O)OC1CCN(c2cccc(N3CCC(C=O)CC3)c2)CC1.
What is the InChIKey of [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate?
The InChIKey is CSJGJICDDLRDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c19-18(23)24-17-6-10-21(11-7-17)16-3-1-2-15(12-16)20-8-4-14(13-22)5-9-20/h1-3,12-14,17H,4-11H2,(H2,19,23).
What are the key properties of [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate?
[1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate has a molecular weight of 331.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 175467980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).