3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one

C22H22N2O4 — CID 171385899

IUPAC3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESCOc1ccccc1CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C22H22N2O4/c1-27-19-8-4-3-7-17(19)15-23-10-12-24(13-11-23)21(25)18-14-16-6-2-5-9-20(16)28-22(18)26/h2-9,14H,10-13,15H2,1H3
InChIKeyCGGZVSPGKXKYGH-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.76
Rot. Bonds4

About 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one

3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 171385899) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
PubChem CID171385899
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESCOc1ccccc1CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C22H22N2O4/c1-27-19-8-4-3-7-17(19)15-23-10-12-24(13-11-23)21(25)18-14-16-6-2-5-9-20(16)28-22(18)26/h2-9,14H,10-13,15H2,1H3
InChIKeyCGGZVSPGKXKYGH-UHFFFAOYSA-N
XLogP2.76
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.76
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

methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one
CID 23608188
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
1-benzofuran-2-yl-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 37351016
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
CID 171911816
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one (CID 171385899) is 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one is COc1ccccc1CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is CGGZVSPGKXKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-19-8-4-3-7-17(19)15-23-10-12-24(13-11-23)21(25)18-14-16-6-2-5-9-20(16)28-22(18)26/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 378.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 171385899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).