N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine

C17H26ClN3O2 — CID 169251477

IUPACN-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine
SMILESC1CCNCC1.CC.CN(C=O)/C=C/C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C10H9ClN2O2.C5H11N.C2H6/c1-13(7-14)5-3-10(15)9-6-8(11)2-4-12-9;1-2-4-6-5-3-1;1-2/h2-7H,1H3;6H,1-5H2;1-2H3/b5-3+;;
InChIKeyDQVFJHXRQBDEGH-RQCPZROWSA-N
MW339.87 g/mol
LogP3.31
Rot. Bonds4

About N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine

N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine (PubChem CID 169251477) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine.

Molecular Properties

Compound NameN-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine
PubChem CID169251477
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC NameN-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine
SMILESC1CCNCC1.CC.CN(C=O)/C=C/C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C10H9ClN2O2.C5H11N.C2H6/c1-13(7-14)5-3-10(15)9-6-8(11)2-4-12-9;1-2-4-6-5-3-1;1-2/h2-7H,1H3;6H,1-5H2;1-2H3/b5-3+;;
InChIKeyDQVFJHXRQBDEGH-RQCPZROWSA-N
XLogP3.31
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine?
The IUPAC name of N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine (CID 169251477) is N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine.
What is the SMILES notation for N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine?
The canonical SMILES for N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine is C1CCNCC1.CC.CN(C=O)/C=C/C(=O)c1cc(Cl)ccn1.
What is the InChIKey of N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine?
The InChIKey is DQVFJHXRQBDEGH-RQCPZROWSA-N. The full InChI is InChI=1S/C10H9ClN2O2.C5H11N.C2H6/c1-13(7-14)5-3-10(15)9-6-8(11)2-4-12-9;1-2-4-6-5-3-1;1-2/h2-7H,1H3;6H,1-5H2;1-2H3/b5-3+;;.
What are the key properties of N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine?
N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine has a molecular weight of 339.87 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine is sourced from PubChem (CID 169251477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).