4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one

C23H28N2O3 — CID 9262951

IUPAC4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCOc1ccccc1[C@@H](CNCc1cc(=O)oc2c(C)c(C)ccc12)N(C)C
InChIInChI=1S/C23H28N2O3/c1-15-10-11-18-17(12-22(26)28-23(18)16(15)2)13-24-14-20(25(3)4)19-8-6-7-9-21(19)27-5/h6-12,20,24H,13-14H2,1-5H3/t20-/m1/s1
InChIKeyLISCHTYXIDGMKA-HXUWFJFHSA-N
MW380.49 g/mol
LogP3.81
Rot. Bonds7

About 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one

4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 9262951) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
PubChem CID9262951
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCOc1ccccc1[C@@H](CNCc1cc(=O)oc2c(C)c(C)ccc12)N(C)C
InChIInChI=1S/C23H28N2O3/c1-15-10-11-18-17(12-22(26)28-23(18)16(15)2)13-24-14-20(25(3)4)19-8-6-7-9-21(19)27-5/h6-12,20,24H,13-14H2,1-5H3/t20-/m1/s1
InChIKeyLISCHTYXIDGMKA-HXUWFJFHSA-N
XLogP3.81
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 25387946
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8551444
4-[(5-chloro-2-methoxyanilino)methyl]-7,8-dimethylchromen-2-one
CID 9346165
4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9466796
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9001422
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide
CID 34066534
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one (CID 9262951) is 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one is COc1ccccc1[C@@H](CNCc1cc(=O)oc2c(C)c(C)ccc12)N(C)C.
What is the InChIKey of 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is LISCHTYXIDGMKA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15-10-11-18-17(12-22(26)28-23(18)16(15)2)13-24-14-20(25(3)4)19-8-6-7-9-21(19)27-5/h6-12,20,24H,13-14H2,1-5H3/t20-/m1/s1.
What are the key properties of 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one?
4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 380.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 9262951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).