1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde

C28H43ClN4O — CID 143256983

IUPAC1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde
SMILESC=C.C=O.CCc1ccccc1NC.CN1CCC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C16H24ClN3.C9H13N.C2H4.CH2O/c1-18-7-6-16(13-18)20-10-8-19(9-11-20)12-14-2-4-15(17)5-3-14;1-3-8-6-4-5-7-9(8)10-2;2*1-2/h2-5,16H,6-13H2,1H3;4-7,10H,3H2,1-2H3;1-2H2;1H2
InChIKeyDSPBOYDTUGDWKU-UHFFFAOYSA-N
MW487.13 g/mol
LogP5.07
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde

1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde (PubChem CID 143256983) has the molecular formula C28H43ClN4O and a molecular weight of 487.13 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde
PubChem CID143256983
Molecular FormulaC28H43ClN4O
Molecular Weight487.13 g/mol
Exact Mass486.31
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde
SMILESC=C.C=O.CCc1ccccc1NC.CN1CCC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C16H24ClN3.C9H13N.C2H4.CH2O/c1-18-7-6-16(13-18)20-10-8-19(9-11-20)12-14-2-4-15(17)5-3-14;1-3-8-6-4-5-7-9(8)10-2;2*1-2/h2-5,16H,6-13H2,1H3;4-7,10H,3H2,1-2H3;1-2H2;1H2
InChIKeyDSPBOYDTUGDWKU-UHFFFAOYSA-N
XLogP5.07
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.13
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9aR)-2-[(2-ethylphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 99951289
1-[(4-chlorophenyl)methyl]-4-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]piperazine
CID 143255957
1-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 937246
2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]ethanol
CID 754265
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid
CID 17366730
1-(1-benzylpiperidin-4-yl)-4-butylpiperazine
CID 68897580
2-[(3S)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-1H-benzimidazole
CID 143256047
1-[3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2,2-diphenylpropan-1-one
CID 143256935
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 1332232

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde (CID 143256983) is 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde is C=C.C=O.CCc1ccccc1NC.CN1CCC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde?
The InChIKey is DSPBOYDTUGDWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3.C9H13N.C2H4.CH2O/c1-18-7-6-16(13-18)20-10-8-19(9-11-20)12-14-2-4-15(17)5-3-14;1-3-8-6-4-5-7-9(8)10-2;2*1-2/h2-5,16H,6-13H2,1H3;4-7,10H,3H2,1-2H3;1-2H2;1H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde?
1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde has a molecular weight of 487.13 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrrolidin-3-yl)piperazine;ethene;2-ethyl-N-methylaniline;formaldehyde is sourced from PubChem (CID 143256983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).