1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C22H26N2O3 — CID 110400059

IUPAC1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C3CCOc4ccccc43)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-17-6-8-18(9-7-17)27-16-22(25)24-13-11-23(12-14-24)20-10-15-26-21-5-3-2-4-19(20)21/h2-9,20H,10-16H2,1H3
InChIKeyKYWVIZWRFPYDPC-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.04
Rot. Bonds4

About 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 110400059) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID110400059
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C3CCOc4ccccc43)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-17-6-8-18(9-7-17)27-16-22(25)24-13-11-23(12-14-24)20-10-15-26-21-5-3-2-4-19(20)21/h2-9,20H,10-16H2,1H3
InChIKeyKYWVIZWRFPYDPC-UHFFFAOYSA-N
XLogP3.04
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110400041
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050356
1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
CID 82246426
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
CID 110872035
5-[4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110741036
3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one
CID 42960406
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 110400059) is 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(C3CCOc4ccccc43)CC2)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is KYWVIZWRFPYDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-17-6-8-18(9-7-17)27-16-22(25)24-13-11-23(12-14-24)20-10-15-26-21-5-3-2-4-19(20)21/h2-9,20H,10-16H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 366.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 110400059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).