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

C22H21Cl2N3O3 — CID 30342464

IUPAC4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C22H21Cl2N3O3/c23-17-6-5-15(13-18(17)24)22(29)27-11-9-26(10-12-27)8-7-25-19-14-21(28)30-20-4-2-1-3-16(19)20/h1-6,13-14,25H,7-12H2
InChIKeyKGADWXKHEVOBBI-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.97
Rot. Bonds5

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

4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one (PubChem CID 30342464) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
PubChem CID30342464
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C22H21Cl2N3O3/c23-17-6-5-15(13-18(17)24)22(29)27-11-9-26(10-12-27)8-7-25-19-14-21(28)30-20-4-2-1-3-16(19)20/h1-6,13-14,25H,7-12H2
InChIKeyKGADWXKHEVOBBI-UHFFFAOYSA-N
XLogP3.97
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.97
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-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342397
4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342689
4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342488
4-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342538
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-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145
(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid
CID 39039003
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
CID 121417612
4-(2-aminoethylamino)chromen-2-one
CID 119085544
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The IUPAC name of 4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one (CID 30342464) is 4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one.
What is the SMILES notation for 4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The canonical SMILES for 4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one is O=C(c1ccc(Cl)c(Cl)c1)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1.
What is the InChIKey of 4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The InChIKey is KGADWXKHEVOBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c23-17-6-5-15(13-18(17)24)22(29)27-11-9-26(10-12-27)8-7-25-19-14-21(28)30-20-4-2-1-3-16(19)20/h1-6,13-14,25H,7-12H2.
What are the key properties of 4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one has a molecular weight of 446.33 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one is sourced from PubChem (CID 30342464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).