acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane

C31H39ClN2O — CID 143672698

IUPACacetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane
SMILESC=C(c1ccc(CC)c(-c2ccc(Cl)nc2)c1)N1CCC(Cc2ccccc2)CC1.CC.CC=O
InChIInChI=1S/C27H29ClN2.C2H4O.C2H6/c1-3-23-9-10-24(18-26(23)25-11-12-27(28)29-19-25)20(2)30-15-13-22(14-16-30)17-21-7-5-4-6-8-21;1-2-3;1-2/h4-12,18-19,22H,2-3,13-17H2,1H3;2H,1H3;1-2H3
InChIKeyOKIJKDDKTGQJFQ-UHFFFAOYSA-N
MW491.12 g/mol
LogP8.12
Rot. Bonds6

About acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane

acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane (PubChem CID 143672698) has the molecular formula C31H39ClN2O and a molecular weight of 491.12 g/mol. Its IUPAC name is acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane.

Molecular Properties

Compound Nameacetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane
PubChem CID143672698
Molecular FormulaC31H39ClN2O
Molecular Weight491.12 g/mol
Exact Mass490.28
IUPAC Nameacetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane
SMILESC=C(c1ccc(CC)c(-c2ccc(Cl)nc2)c1)N1CCC(Cc2ccccc2)CC1.CC.CC=O
InChIInChI=1S/C27H29ClN2.C2H4O.C2H6/c1-3-23-9-10-24(18-26(23)25-11-12-27(28)29-19-25)20(2)30-15-13-22(14-16-30)17-21-7-5-4-6-8-21;1-2-3;1-2/h4-12,18-19,22H,2-3,13-17H2,1H3;2H,1H3;1-2H3
InChIKeyOKIJKDDKTGQJFQ-UHFFFAOYSA-N
XLogP8.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.12
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone
CID 95804799
N-[(3Z)-2-(4-benzylpiperidin-1-yl)penta-1,3-dien-3-yl]ethanimine
CID 143961031
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone
CID 100632464
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one
CID 92648935
(4-benzylpiperidin-1-yl)-[4-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]methanone
CID 50847507
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 154187769
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358006

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane?
The IUPAC name of acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane (CID 143672698) is acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane.
What is the SMILES notation for acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane?
The canonical SMILES for acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane is C=C(c1ccc(CC)c(-c2ccc(Cl)nc2)c1)N1CCC(Cc2ccccc2)CC1.CC.CC=O.
What is the InChIKey of acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane?
The InChIKey is OKIJKDDKTGQJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2.C2H4O.C2H6/c1-3-23-9-10-24(18-26(23)25-11-12-27(28)29-19-25)20(2)30-15-13-22(14-16-30)17-21-7-5-4-6-8-21;1-2-3;1-2/h4-12,18-19,22H,2-3,13-17H2,1H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane?
acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane has a molecular weight of 491.12 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;5-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-2-ethylphenyl]-2-chloropyridine;ethane is sourced from PubChem (CID 143672698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).