4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one

C23H25N3O3 — CID 30342397

IUPAC4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESCc1cccc(C(=O)N2CCN(CCNc3cc(=O)oc4ccccc34)CC2)c1
InChIInChI=1S/C23H25N3O3/c1-17-5-4-6-18(15-17)23(28)26-13-11-25(12-14-26)10-9-24-20-16-22(27)29-21-8-3-2-7-19(20)21/h2-8,15-16,24H,9-14H2,1H3
InChIKeyVTFVXOCSSMNJEO-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.97
Rot. Bonds5

About 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one

4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one (PubChem CID 30342397) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
PubChem CID30342397
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESCc1cccc(C(=O)N2CCN(CCNc3cc(=O)oc4ccccc34)CC2)c1
InChIInChI=1S/C23H25N3O3/c1-17-5-4-6-18(15-17)23(28)26-13-11-25(12-14-26)10-9-24-20-16-22(27)29-21-8-3-2-7-19(20)21/h2-8,15-16,24H,9-14H2,1H3
InChIKeyVTFVXOCSSMNJEO-UHFFFAOYSA-N
XLogP2.97
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342464
4-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342538
4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342488
4-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342629
4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342449
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
CID 121417612
(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid
CID 39039003
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073778
4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one
CID 44561935

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The IUPAC name of 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one (CID 30342397) is 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one.
What is the SMILES notation for 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The canonical SMILES for 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one is Cc1cccc(C(=O)N2CCN(CCNc3cc(=O)oc4ccccc34)CC2)c1.
What is the InChIKey of 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The InChIKey is VTFVXOCSSMNJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17-5-4-6-18(15-17)23(28)26-13-11-25(12-14-26)10-9-24-20-16-22(27)29-21-8-3-2-7-19(20)21/h2-8,15-16,24H,9-14H2,1H3.
What are the key properties of 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one has a molecular weight of 391.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one is sourced from PubChem (CID 30342397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).