4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one

C29H30N2O2 — CID 3448856

IUPAC4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C29H30N2O2/c1-2-22-13-14-27-26(19-22)25(20-28(32)33-27)21-30-15-17-31(18-16-30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19-20,29H,2,15-18,21H2,1H3
InChIKeyCDLNSIKQHKREPV-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.26
Rot. Bonds6

About 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one

4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one (PubChem CID 3448856) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
PubChem CID3448856
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C29H30N2O2/c1-2-22-13-14-27-26(19-22)25(20-28(32)33-27)21-30-15-17-31(18-16-30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19-20,29H,2,15-18,21H2,1H3
InChIKeyCDLNSIKQHKREPV-UHFFFAOYSA-N
XLogP5.26
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
CID 3331670
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 46367757
N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251293
6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
CID 4893279
3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde
CID 46367767
4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 17251288
4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
CID 172897450

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one?
The IUPAC name of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one (CID 3448856) is 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one.
What is the SMILES notation for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one?
The canonical SMILES for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one is CCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one?
The InChIKey is CDLNSIKQHKREPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-2-22-13-14-27-26(19-22)25(20-28(32)33-27)21-30-15-17-31(18-16-30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19-20,29H,2,15-18,21H2,1H3.
What are the key properties of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one?
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one has a molecular weight of 438.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one is sourced from PubChem (CID 3448856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).