2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide

C13H20N2O3 — CID 123897249

IUPAC2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide
SMILESCOCC(NC(C)=O)C(=O)NCC1=CC=CCC1
InChIInChI=1S/C13H20N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-4,6,12H,5,7-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyPEXWDFGRNTXFKE-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.53
Rot. Bonds6

About 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide

2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide (PubChem CID 123897249) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide.

Molecular Properties

Compound Name2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide
PubChem CID123897249
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide
SMILESCOCC(NC(C)=O)C(=O)NCC1=CC=CCC1
InChIInChI=1S/C13H20N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-4,6,12H,5,7-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyPEXWDFGRNTXFKE-UHFFFAOYSA-N
XLogP0.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 45486407
(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 45486412
(2R)-2-acetamido-N-[(3,4-dichlorophenyl)methyl]-3-methoxypropanamide
CID 46179903
(2S)-2-acetamido-3-methoxy-N-[[4-(2-trimethylsilylethynyl)phenyl]methyl]propanamide
CID 45486472
2-acetamido-N-[(3-fluorophenyl)methyl]-3-methoxypropanamide
CID 23240473
(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082
(2R)-2-acetamido-N-[[4-[3-(3-fluorophenyl)propyl]phenyl]methyl]-3-methoxypropanamide
CID 44538364
2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol
CID 88993612
(2R)-2-acetamido-N-[[4-[(3-fluoroanilino)methyl]phenyl]methyl]-3-methoxypropanamide
CID 44538367
(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
CID 172598061
(2R)-2-acetamido-N-[[3,5-bis(trifluoromethyl)cyclohexyl]methyl]-3-methoxypropanamide
CID 118349038
2-acetamido-N-[[4-[3-(3-fluorophenoxy)propyl]phenyl]methyl]-3-methoxypropanamide
CID 75044819

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide?
The IUPAC name of 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide (CID 123897249) is 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide.
What is the SMILES notation for 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide?
The canonical SMILES for 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide is COCC(NC(C)=O)C(=O)NCC1=CC=CCC1.
What is the InChIKey of 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide?
The InChIKey is PEXWDFGRNTXFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-4,6,12H,5,7-9H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide?
2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide has a molecular weight of 252.31 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide is sourced from PubChem (CID 123897249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).