2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid

C18H28N2O4 — CID 154909390

IUPAC2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid
SMILESCCOC(C)(C)C(=O)N(C)Cc1ccc2c(c1)CN(C)C2.O=CO
InChIInChI=1S/C17H26N2O2.CH2O2/c1-6-21-17(2,3)16(20)19(5)10-13-7-8-14-11-18(4)12-15(14)9-13;2-1-3/h7-9H,6,10-12H2,1-5H3;1H,(H,2,3)
InChIKeySGMJSHOYFJBROO-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.11
Rot. Bonds5

About 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid

2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid (PubChem CID 154909390) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid.

Molecular Properties

Compound Name2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid
PubChem CID154909390
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid
SMILESCCOC(C)(C)C(=O)N(C)Cc1ccc2c(c1)CN(C)C2.O=CO
InChIInChI=1S/C17H26N2O2.CH2O2/c1-6-21-17(2,3)16(20)19(5)10-13-7-8-14-11-18(4)12-15(14)9-13;2-1-3/h7-9H,6,10-12H2,1-5H3;1H,(H,2,3)
InChIKeySGMJSHOYFJBROO-UHFFFAOYSA-N
XLogP2.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;N,2,4-trimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-5-carboxamide
CID 154908958
4-(2-aminoethyl)-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]benzamide
CID 122559119
(2R)-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]spiro[2.2]pentane-2-carboxamide
CID 126443036
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190288
1-(2-amino-2-oxoethyl)-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperidine-4-carboxamide
CID 70742720
2-(2-methyl-1,3-dihydroisoindol-5-yl)acetamide
CID 141413886
N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 77097801
1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 126444909
N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-4-(6-methylpyridazin-3-yl)benzamide
CID 119071188
N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide
CID 21050646
(2-methyl-1,3-dihydroisoindol-5-yl)methanamine
CID 82502825
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid?
The IUPAC name of 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid (CID 154909390) is 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid.
What is the SMILES notation for 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid?
The canonical SMILES for 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid is CCOC(C)(C)C(=O)N(C)Cc1ccc2c(c1)CN(C)C2.O=CO.
What is the InChIKey of 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid?
The InChIKey is SGMJSHOYFJBROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.CH2O2/c1-6-21-17(2,3)16(20)19(5)10-13-7-8-14-11-18(4)12-15(14)9-13;2-1-3/h7-9H,6,10-12H2,1-5H3;1H,(H,2,3).
What are the key properties of 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid?
2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid has a molecular weight of 336.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide;formic acid is sourced from PubChem (CID 154909390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).