acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane

C30H38Cl2N4O3 — CID 142251636

IUPACacetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane
SMILESCC.CC=O.O=C(Cc1ccncc1)N1CCN(Cc2ccccc2Cl)CC1.O=CNCc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O.C8H8ClNO.C2H4O.C2H6/c19-17-4-2-1-3-16(17)14-21-9-11-22(12-10-21)18(23)13-15-5-7-20-8-6-15;9-8-3-1-2-7(4-8)5-10-6-11;1-2-3;1-2/h1-8H,9-14H2;1-4,6H,5H2,(H,10,11);2H,1H3;1-2H3
InChIKeyCQEUEUJQYYXXLI-UHFFFAOYSA-N
MW573.57 g/mol
LogP5.44
Rot. Bonds7

About acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane

acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane (PubChem CID 142251636) has the molecular formula C30H38Cl2N4O3 and a molecular weight of 573.57 g/mol. Its IUPAC name is acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane.

Molecular Properties

Compound Nameacetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane
PubChem CID142251636
Molecular FormulaC30H38Cl2N4O3
Molecular Weight573.57 g/mol
Exact Mass572.23
IUPAC Nameacetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane
SMILESCC.CC=O.O=C(Cc1ccncc1)N1CCN(Cc2ccccc2Cl)CC1.O=CNCc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O.C8H8ClNO.C2H4O.C2H6/c19-17-4-2-1-3-16(17)14-21-9-11-22(12-10-21)18(23)13-15-5-7-20-8-6-15;9-8-3-1-2-7(4-8)5-10-6-11;1-2-3;1-2/h1-8H,9-14H2;1-4,6H,5H2,(H,10,11);2H,1H3;1-2H3
InChIKeyCQEUEUJQYYXXLI-UHFFFAOYSA-N
XLogP5.44
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113074118
2-(3-chlorophenyl)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 71988771
N-[(3-chlorophenyl)methyl]-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155566844
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 112801401
2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 110709172
N-[(3-chlorophenyl)methyl]-4-[(2-ethoxyphenyl)methyl]piperazine-1-carboxamide
CID 110357396
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 158580704
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
1-[4-[2-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113075180
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 118762638

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane?
The IUPAC name of acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane (CID 142251636) is acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane.
What is the SMILES notation for acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane?
The canonical SMILES for acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane is CC.CC=O.O=C(Cc1ccncc1)N1CCN(Cc2ccccc2Cl)CC1.O=CNCc1cccc(Cl)c1.
What is the InChIKey of acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane?
The InChIKey is CQEUEUJQYYXXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O.C8H8ClNO.C2H4O.C2H6/c19-17-4-2-1-3-16(17)14-21-9-11-22(12-10-21)18(23)13-15-5-7-20-8-6-15;9-8-3-1-2-7(4-8)5-10-6-11;1-2-3;1-2/h1-8H,9-14H2;1-4,6H,5H2,(H,10,11);2H,1H3;1-2H3.
What are the key properties of acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane?
acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane has a molecular weight of 573.57 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane is sourced from PubChem (CID 142251636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).