N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane

C34H50ClN3O3 — CID 144881060

IUPACN-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)c1cncc(CCl)c1.CCCN(Cc1ccc(Cc2cncc(C(C)=O)c2)cc1)C(C)=O
InChIInChI=1S/C20H24N2O2.C8H8ClNO.3C2H6/c1-4-9-22(16(3)24)14-18-7-5-17(6-8-18)10-19-11-20(15(2)23)13-21-12-19;1-6(11)8-2-7(3-9)4-10-5-8;3*1-2/h5-8,11-13H,4,9-10,14H2,1-3H3;2,4-5H,3H2,1H3;3*1-2H3
InChIKeyQYVNLXVGQQPQKP-UHFFFAOYSA-N
MW584.25 g/mol
LogP8.74
Rot. Bonds9

About N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane

N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane (PubChem CID 144881060) has the molecular formula C34H50ClN3O3 and a molecular weight of 584.25 g/mol. Its IUPAC name is N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane.

Molecular Properties

Compound NameN-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane
PubChem CID144881060
Molecular FormulaC34H50ClN3O3
Molecular Weight584.25 g/mol
Exact Mass583.35
IUPAC NameN-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)c1cncc(CCl)c1.CCCN(Cc1ccc(Cc2cncc(C(C)=O)c2)cc1)C(C)=O
InChIInChI=1S/C20H24N2O2.C8H8ClNO.3C2H6/c1-4-9-22(16(3)24)14-18-7-5-17(6-8-18)10-19-11-20(15(2)23)13-21-12-19;1-6(11)8-2-7(3-9)4-10-5-8;3*1-2/h5-8,11-13H,4,9-10,14H2,1-3H3;2,4-5H,3H2,1H3;3*1-2H3
InChIKeyQYVNLXVGQQPQKP-UHFFFAOYSA-N
XLogP8.74
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.25
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane?
The IUPAC name of N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane (CID 144881060) is N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane.
What is the SMILES notation for N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane?
The canonical SMILES for N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane is CC.CC.CC.CC(=O)c1cncc(CCl)c1.CCCN(Cc1ccc(Cc2cncc(C(C)=O)c2)cc1)C(C)=O.
What is the InChIKey of N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane?
The InChIKey is QYVNLXVGQQPQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C8H8ClNO.3C2H6/c1-4-9-22(16(3)24)14-18-7-5-17(6-8-18)10-19-11-20(15(2)23)13-21-12-19;1-6(11)8-2-7(3-9)4-10-5-8;3*1-2/h5-8,11-13H,4,9-10,14H2,1-3H3;2,4-5H,3H2,1H3;3*1-2H3.
What are the key properties of N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane?
N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane has a molecular weight of 584.25 g/mol, XLogP of 8.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-acetyl-3-pyridinyl)methyl]phenyl]methyl]-N-propylacetamide;1-[5-(chloromethyl)-3-pyridinyl]ethanone;ethane is sourced from PubChem (CID 144881060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).