N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide

C22H23NO4 — CID 171912909

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide
SMILESCN(CC(C)(C)CO)C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H23NO4/c1-22(2,14-24)13-23(3)20(25)17-9-6-8-15(11-17)18-12-16-7-4-5-10-19(16)27-21(18)26/h4-12,24H,13-14H2,1-3H3
InChIKeyUHLMPWXHKUYICX-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.55
Rot. Bonds5

About N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide

N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide (PubChem CID 171912909) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide
PubChem CID171912909
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide
SMILESCN(CC(C)(C)CO)C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H23NO4/c1-22(2,14-24)13-23(3)20(25)17-9-6-8-15(11-17)18-12-16-7-4-5-10-19(16)27-21(18)26/h4-12,24H,13-14H2,1-3H3
InChIKeyUHLMPWXHKUYICX-UHFFFAOYSA-N
XLogP3.55
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
3-phenylchromen-2-one;hydrochloride
CID 141206894
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4519459
N-ethyl-N-(3-morpholin-4-ylpropyl)-3-(2-oxochromen-3-yl)benzamide
CID 171909408
N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide
CID 171914835
N-[3-(2-oxochromen-3-yl)phenyl]acetamide
CID 17102592
4-(2-oxochromen-3-yl)benzoate
CID 4249737
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide (CID 171912909) is N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide is CN(CC(C)(C)CO)C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is UHLMPWXHKUYICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-22(2,14-24)13-23(3)20(25)17-9-6-8-15(11-17)18-12-16-7-4-5-10-19(16)27-21(18)26/h4-12,24H,13-14H2,1-3H3.
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide?
N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 365.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 171912909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).