N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide

C21H29N3O4 — CID 95794478

IUPACN-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide
SMILESCN(C)CCN(C)C(=O)CN1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C21H29N3O4/c1-22(2)12-13-23(3)20(27)15-24-11-10-21(9-8-19(24)26)14-17(25)16-6-4-5-7-18(16)28-21/h4-7H,8-15H2,1-3H3/t21-/m1/s1
InChIKeyAIHVHDGWQFAYHN-OAQYLSRUSA-N
MW387.48 g/mol
LogP1.42
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide

N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide (PubChem CID 95794478) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide
PubChem CID95794478
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide
SMILESCN(C)CCN(C)C(=O)CN1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C21H29N3O4/c1-22(2)12-13-23(3)20(27)15-24-11-10-21(9-8-19(24)26)14-17(25)16-6-4-5-7-18(16)28-21/h4-7H,8-15H2,1-3H3/t21-/m1/s1
InChIKeyAIHVHDGWQFAYHN-OAQYLSRUSA-N
XLogP1.42
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylacetamide
CID 95794446
2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 95794481
2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 44525327
2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 110212781
(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92551471
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate
CID 110212843
2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 110213074
(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 95794502
diethoxymethyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 154462590
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519
1'-(1-acetylpiperidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734267

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide (CID 95794478) is N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide is CN(C)CCN(C)C(=O)CN1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide?
The InChIKey is AIHVHDGWQFAYHN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-22(2)12-13-23(3)20(27)15-24-11-10-21(9-8-19(24)26)14-17(25)16-6-4-5-7-18(16)28-21/h4-7H,8-15H2,1-3H3/t21-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide?
N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide has a molecular weight of 387.48 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide is sourced from PubChem (CID 95794478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).