1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide

C15H23BrN2O3 — CID 162405065

IUPAC1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCN(C(=O)C#CBr)CC1
InChIInChI=1S/C15H23BrN2O3/c1-12(2)21-11-3-8-17-15(20)13-5-9-18(10-6-13)14(19)4-7-16/h12-13H,3,5-6,8-11H2,1-2H3,(H,17,20)
InChIKeyRREFPQCBUAXYOK-UHFFFAOYSA-N
MW359.26 g/mol
LogP1.51
Rot. Bonds6

About 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide

1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide (PubChem CID 162405065) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
PubChem CID162405065
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Name1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCN(C(=O)C#CBr)CC1
InChIInChI=1S/C15H23BrN2O3/c1-12(2)21-11-3-8-17-15(20)13-5-9-18(10-6-13)14(19)4-7-16/h12-13H,3,5-6,8-11H2,1-2H3,(H,17,20)
InChIKeyRREFPQCBUAXYOK-UHFFFAOYSA-N
XLogP1.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide (CID 162405065) is 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide is CC(C)OCCCNC(=O)C1CCN(C(=O)C#CBr)CC1.
What is the InChIKey of 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide?
The InChIKey is RREFPQCBUAXYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-12(2)21-11-3-8-17-15(20)13-5-9-18(10-6-13)14(19)4-7-16/h12-13H,3,5-6,8-11H2,1-2H3,(H,17,20).
What are the key properties of 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide?
1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide has a molecular weight of 359.26 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-2-ynoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 162405065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).