3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde

C25H28N2O4 — CID 46367767

IUPAC3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde
SMILESCCc1ccc2oc(=O)cc(CN3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1
InChIInChI=1S/C25H28N2O4/c1-3-18-4-7-24-22(13-18)20(14-25(29)31-24)15-26-8-10-27(11-9-26)16-21-12-19(17-28)5-6-23(21)30-2/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3
InChIKeyPAWKBFDJAWSXGN-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.49
Rot. Bonds7

About 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde

3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde (PubChem CID 46367767) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde
PubChem CID46367767
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde
SMILESCCc1ccc2oc(=O)cc(CN3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1
InChIInChI=1S/C25H28N2O4/c1-3-18-4-7-24-22(13-18)20(14-25(29)31-24)15-26-8-10-27(11-9-26)16-21-12-19(17-28)5-6-23(21)30-2/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3
InChIKeyPAWKBFDJAWSXGN-UHFFFAOYSA-N
XLogP3.49
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-2-one
CID 9436274
4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518
6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 46367757
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
CID 172897450
N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251293
4-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzaldehyde
CID 163990901
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde (CID 46367767) is 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde is CCc1ccc2oc(=O)cc(CN3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1.
What is the InChIKey of 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde?
The InChIKey is PAWKBFDJAWSXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-18-4-7-24-22(13-18)20(14-25(29)31-24)15-26-8-10-27(11-9-26)16-21-12-19(17-28)5-6-23(21)30-2/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3.
What are the key properties of 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde?
3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde has a molecular weight of 420.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 46367767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).