(3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

C19H26N2O3 — CID 98775483

IUPAC(3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCCOc1ccccc1CCNC(=O)N1C[C@H]2[C@H](C1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C19H26N2O3/c1-2-23-16-6-4-3-5-13(16)9-10-20-19(22)21-11-14-15(12-21)18-8-7-17(14)24-18/h3-6,14-15,17-18H,2,7-12H2,1H3,(H,20,22)/t14-,15-,17+,18+/m0/s1
InChIKeySJMUCHZAIMTFMA-CWLKWCNXSA-N
MW330.43 g/mol
LogP2.45
Rot. Bonds5

About (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

(3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 98775483) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID98775483
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCCOc1ccccc1CCNC(=O)N1C[C@H]2[C@H](C1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C19H26N2O3/c1-2-23-16-6-4-3-5-13(16)9-10-20-19(22)21-11-14-15(12-21)18-8-7-17(14)24-18/h3-6,14-15,17-18H,2,7-12H2,1H3,(H,20,22)/t14-,15-,17+,18+/m0/s1
InChIKeySJMUCHZAIMTFMA-CWLKWCNXSA-N
XLogP2.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Related Compounds

1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000455
(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 129378263
(3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 155955584
1-[2-(2-ethoxyphenyl)ethyl]-3-[(1S)-1-(oxan-4-yl)ethyl]urea
CID 97058604
N-[(2-ethoxyphenoxy)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108877135
(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 99107062
2-amino-N-[2-(2-ethoxyphenyl)ethyl]pentanamide
CID 119317373
N-[2-(2-ethoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119772912
N-[2-(2-ethoxyphenyl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119772879
N-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119772890
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914192
3-amino-N-[2-(2-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119772874

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (CID 98775483) is (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is CCOc1ccccc1CCNC(=O)N1C[C@H]2[C@H](C1)[C@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is SJMUCHZAIMTFMA-CWLKWCNXSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-2-23-16-6-4-3-5-13(16)9-10-20-19(22)21-11-14-15(12-21)18-8-7-17(14)24-18/h3-6,14-15,17-18H,2,7-12H2,1H3,(H,20,22)/t14-,15-,17+,18+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
(3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 98775483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).