8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one

C24H29N3O4 — CID 166778626

IUPAC8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2C(O)O)c2oc(N3CCN(C)CC3)cc(=O)c2c1
InChIInChI=1S/C24H29N3O4/c1-15-12-18(16(2)25-20-7-5-4-6-17(20)24(29)30)23-19(13-15)21(28)14-22(31-23)27-10-8-26(3)9-11-27/h4-7,12-14,16,24-25,29-30H,8-11H2,1-3H3
InChIKeyRNBYKFJMFLRKPQ-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.01
Rot. Bonds5

About 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one

8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one (PubChem CID 166778626) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one.

Molecular Properties

Compound Name8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one
PubChem CID166778626
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2C(O)O)c2oc(N3CCN(C)CC3)cc(=O)c2c1
InChIInChI=1S/C24H29N3O4/c1-15-12-18(16(2)25-20-7-5-4-6-17(20)24(29)30)23-19(13-15)21(28)14-22(31-23)27-10-8-26(3)9-11-27/h4-7,12-14,16,24-25,29-30H,8-11H2,1-3H3
InChIKeyRNBYKFJMFLRKPQ-UHFFFAOYSA-N
XLogP3.01
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-(1-anilinoethyl)-6-methyl-2-piperidin-1-ylchromen-4-one
CID 166778749
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
CID 156876561
6-chloro-3-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 156876197
2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide
CID 175416420
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876498
2-[1-[6-methyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166035236
4-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1-methylpyrazole-3-carboxylic acid
CID 156876532

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one?
The IUPAC name of 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one (CID 166778626) is 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one.
What is the SMILES notation for 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one?
The canonical SMILES for 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one is Cc1cc(C(C)Nc2ccccc2C(O)O)c2oc(N3CCN(C)CC3)cc(=O)c2c1.
What is the InChIKey of 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one?
The InChIKey is RNBYKFJMFLRKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15-12-18(16(2)25-20-7-5-4-6-17(20)24(29)30)23-19(13-15)21(28)14-22(31-23)27-10-8-26(3)9-11-27/h4-7,12-14,16,24-25,29-30H,8-11H2,1-3H3.
What are the key properties of 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one?
8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one has a molecular weight of 423.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one is sourced from PubChem (CID 166778626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).