N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide

C22H28N2O3 — CID 77083886

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
SMILESCn1cccc1C(=O)C(=O)NCCC1(c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C22H28N2O3/c1-21(2)16-22(12-15-27-21,17-8-5-4-6-9-17)11-13-23-20(26)19(25)18-10-7-14-24(18)3/h4-10,14H,11-13,15-16H2,1-3H3,(H,23,26)
InChIKeyGZFXKMNWNOROOK-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.24
Rot. Bonds6

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide (PubChem CID 77083886) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
PubChem CID77083886
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
SMILESCn1cccc1C(=O)C(=O)NCCC1(c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C22H28N2O3/c1-21(2)16-22(12-15-27-21,17-8-5-4-6-9-17)11-13-23-20(26)19(25)18-10-7-14-24(18)3/h4-10,14H,11-13,15-16H2,1-3H3,(H,23,26)
InChIKeyGZFXKMNWNOROOK-UHFFFAOYSA-N
XLogP3.24
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
CID 56861115
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 126438751
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]pyrazine-2-carboxamide
CID 90653265
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
CID 99928565
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-3-pyridin-4-ylazetidine-1-carboxamide
CID 126424742
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-6-methyl-4-oxopyran-2-carboxamide
CID 99939846
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 56708996
3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 45197694
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 99950061
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]benzenesulfonamide
CID 1076269
3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
CID 53388189
4-[2-(dimethylsulfamoylamino)ethyl]-2,2-dimethyl-4-phenyloxane
CID 131909737

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide (CID 77083886) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide is Cn1cccc1C(=O)C(=O)NCCC1(c2ccccc2)CCOC(C)(C)C1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The InChIKey is GZFXKMNWNOROOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-21(2)16-22(12-15-27-21,17-8-5-4-6-9-17)11-13-23-20(26)19(25)18-10-7-14-24(18)3/h4-10,14H,11-13,15-16H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide has a molecular weight of 368.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 77083886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).