N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C18H24N2O3 — CID 71868134

IUPACN-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESO=C(NCc1ccccc1OCCO)N1CC2CC=CCC2C1
InChIInChI=1S/C18H24N2O3/c21-9-10-23-17-8-4-3-5-14(17)11-19-18(22)20-12-15-6-1-2-7-16(15)13-20/h1-5,8,15-16,21H,6-7,9-13H2,(H,19,22)
InChIKeyPPQNZJYGOVNEJZ-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.17
Rot. Bonds5

About N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 71868134) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID71868134
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESO=C(NCc1ccccc1OCCO)N1CC2CC=CCC2C1
InChIInChI=1S/C18H24N2O3/c21-9-10-23-17-8-4-3-5-14(17)11-19-18(22)20-12-15-6-1-2-7-16(15)13-20/h1-5,8,15-16,21H,6-7,9-13H2,(H,19,22)
InChIKeyPPQNZJYGOVNEJZ-UHFFFAOYSA-N
XLogP2.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 111459230
1-(cyclopropylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111457988
(3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 99853495
N-[[2-(2-hydroxyethoxy)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxamide
CID 111459270
1,1-diethyl-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111459245
4-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 126772601
3-hydroxy-N-[[2-(3-methylbutoxy)phenyl]methyl]piperidine-1-carboxamide
CID 110922264
1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea
CID 75373343
2-amino-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120992179
(4R)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 124595922
4-morpholin-4-yl-N-[(2-propoxyphenyl)methyl]piperidine-1-carboxamide
CID 122560980
1-(2,3-dihydro-1H-inden-1-yl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111457998

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 71868134) is N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is O=C(NCc1ccccc1OCCO)N1CC2CC=CCC2C1.
What is the InChIKey of N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is PPQNZJYGOVNEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-9-10-23-17-8-4-3-5-14(17)11-19-18(22)20-12-15-6-1-2-7-16(15)13-20/h1-5,8,15-16,21H,6-7,9-13H2,(H,19,22).
What are the key properties of N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 71868134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).