8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one

C25H24N2O3 — CID 174209844

IUPAC8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2CO)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H24N2O3/c1-15-11-20(17(3)27-22-9-5-4-7-19(22)14-28)25-21(12-15)23(29)16(2)24(30-25)18-8-6-10-26-13-18/h4-13,17,27-28H,14H2,1-3H3
InChIKeyBETHZSQXCPFXAX-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.14
Rot. Bonds5

About 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one

8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one (PubChem CID 174209844) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one.

Molecular Properties

Compound Name8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
PubChem CID174209844
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2CO)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H24N2O3/c1-15-11-20(17(3)27-22-9-5-4-7-19(22)14-28)25-21(12-15)23(29)16(2)24(30-25)18-8-6-10-26-13-18/h4-13,17,27-28H,14H2,1-3H3
InChIKeyBETHZSQXCPFXAX-UHFFFAOYSA-N
XLogP5.14
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide
CID 174171490
3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one
CID 169268922
8-[(1R)-1-(1H-indol-4-ylamino)ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270085
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
7-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]-2,3-dihydroisoindol-1-one
CID 169270016
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
3,6-dimethyl-8-[(1R)-1-[(7-methyl-1H-indol-6-yl)amino]ethyl]-2-pyridin-3-ylchromen-4-one
CID 169269768
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389
(Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide
CID 169268993
5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 169268904
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
The IUPAC name of 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one (CID 174209844) is 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one.
What is the SMILES notation for 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
The canonical SMILES for 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one is Cc1cc(C(C)Nc2ccccc2CO)c2oc(-c3cccnc3)c(C)c(=O)c2c1.
What is the InChIKey of 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
The InChIKey is BETHZSQXCPFXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-15-11-20(17(3)27-22-9-5-4-7-19(22)14-28)25-21(12-15)23(29)16(2)24(30-25)18-8-6-10-26-13-18/h4-13,17,27-28H,14H2,1-3H3.
What are the key properties of 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one has a molecular weight of 400.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one is sourced from PubChem (CID 174209844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).