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

C22H22IN3O3 — CID 30342449

IUPAC4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESO=C(c1ccccc1I)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C22H22IN3O3/c23-18-7-3-1-5-16(18)22(28)26-13-11-25(12-14-26)10-9-24-19-15-21(27)29-20-8-4-2-6-17(19)20/h1-8,15,24H,9-14H2
InChIKeyFJPOUSYQRZZEED-UHFFFAOYSA-N
MW503.34 g/mol
LogP3.27
Rot. Bonds5

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

4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one (PubChem CID 30342449) has the molecular formula C22H22IN3O3 and a molecular weight of 503.34 g/mol. Its IUPAC name is 4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
PubChem CID30342449
Molecular FormulaC22H22IN3O3
Molecular Weight503.34 g/mol
Exact Mass503.07
IUPAC Name4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESO=C(c1ccccc1I)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C22H22IN3O3/c23-18-7-3-1-5-16(18)22(28)26-13-11-25(12-14-26)10-9-24-19-15-21(27)29-20-8-4-2-6-17(19)20/h1-8,15,24H,9-14H2
InChIKeyFJPOUSYQRZZEED-UHFFFAOYSA-N
XLogP3.27
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342689
4-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342629
4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342397
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
(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid
CID 39039003
4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
CID 121417612
4-(2-aminoethylamino)chromen-2-one
CID 119085544
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The IUPAC name of 4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one (CID 30342449) is 4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one.
What is the SMILES notation for 4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The canonical SMILES for 4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one is O=C(c1ccccc1I)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1.
What is the InChIKey of 4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The InChIKey is FJPOUSYQRZZEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O3/c23-18-7-3-1-5-16(18)22(28)26-13-11-25(12-14-26)10-9-24-19-15-21(27)29-20-8-4-2-6-17(19)20/h1-8,15,24H,9-14H2.
What are the key properties of 4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one has a molecular weight of 503.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one is sourced from PubChem (CID 30342449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).