N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide

C21H22N2O3 — CID 34068677

IUPACN-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(NCc2cc(=O)oc3c(C)c(C)ccc23)c1C
InChIInChI=1S/C21H22N2O3/c1-12-8-9-17-16(10-20(25)26-21(17)13(12)2)11-22-18-6-5-7-19(14(18)3)23-15(4)24/h5-10,22H,11H2,1-4H3,(H,23,24)
InChIKeyPAJJGZAYFSMCBX-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.29
Rot. Bonds4

About N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide

N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide (PubChem CID 34068677) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
PubChem CID34068677
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(NCc2cc(=O)oc3c(C)c(C)ccc23)c1C
InChIInChI=1S/C21H22N2O3/c1-12-8-9-17-16(10-20(25)26-21(17)13(12)2)11-22-18-6-5-7-19(14(18)3)23-15(4)24/h5-10,22H,11H2,1-4H3,(H,23,24)
InChIKeyPAJJGZAYFSMCBX-UHFFFAOYSA-N
XLogP4.29
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-fluorophenyl]acetamide
CID 34067725
4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one
CID 9345895
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-N-(furan-2-ylmethyl)benzamide
CID 9347174
4-[(5-chloro-2-methoxyanilino)methyl]-7,8-dimethylchromen-2-one
CID 9346165
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride
CID 44668182
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9264789
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132686
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2115115

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide?
The IUPAC name of N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide (CID 34068677) is N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide is CC(=O)Nc1cccc(NCc2cc(=O)oc3c(C)c(C)ccc23)c1C.
What is the InChIKey of N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide?
The InChIKey is PAJJGZAYFSMCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12-8-9-17-16(10-20(25)26-21(17)13(12)2)11-22-18-6-5-7-19(14(18)3)23-15(4)24/h5-10,22H,11H2,1-4H3,(H,23,24).
What are the key properties of N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide?
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide has a molecular weight of 350.42 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide is sourced from PubChem (CID 34068677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).