4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C25H30N2O3 — CID 2653842

IUPAC4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCOc1ccccc1N1CCN(Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)CC1
InChIInChI=1S/C25H30N2O3/c1-17(2)20-15-21-19(14-25(28)30-24(21)13-18(20)3)16-26-9-11-27(12-10-26)22-7-5-6-8-23(22)29-4/h5-8,13-15,17H,9-12,16H2,1-4H3
InChIKeyPAPPVWFAZBEBSY-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.56
Rot. Bonds5

About 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 2653842) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID2653842
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCOc1ccccc1N1CCN(Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)CC1
InChIInChI=1S/C25H30N2O3/c1-17(2)20-15-21-19(14-25(28)30-24(21)13-18(20)3)16-26-9-11-27(12-10-26)22-7-5-6-8-23(22)29-4/h5-8,13-15,17H,9-12,16H2,1-4H3
InChIKeyPAPPVWFAZBEBSY-UHFFFAOYSA-N
XLogP4.56
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 2078040
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
CID 2631092
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
CID 35209077
7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 27248157
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 87019513

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 2653842) is 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one is COc1ccccc1N1CCN(Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)CC1.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is PAPPVWFAZBEBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17(2)20-15-21-19(14-25(28)30-24(21)13-18(20)3)16-26-9-11-27(12-10-26)22-7-5-6-8-23(22)29-4/h5-8,13-15,17H,9-12,16H2,1-4H3.
What are the key properties of 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 406.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 2653842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).