N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide

C19H22N2O5 — CID 98333234

IUPACN-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1
InChIInChI=1S/C19H22N2O5/c1-2-3-10-25-12-6-4-11(5-7-12)17(22)20-21-18(23)15-13-8-9-14(26-13)16(15)19(21)24/h4-7,13-16H,2-3,8-10H2,1H3,(H,20,22)/t13-,14-,15-,16-/m1/s1
InChIKeyMFKPYASVZNUPKO-KLHDSHLOSA-N
MW358.39 g/mol
LogP1.67
Rot. Bonds6

About N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide

N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide (PubChem CID 98333234) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide
PubChem CID98333234
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1
InChIInChI=1S/C19H22N2O5/c1-2-3-10-25-12-6-4-11(5-7-12)17(22)20-21-18(23)15-13-8-9-14(26-13)16(15)19(21)24/h4-7,13-16H,2-3,8-10H2,1H3,(H,20,22)/t13-,14-,15-,16-/m1/s1
InChIKeyMFKPYASVZNUPKO-KLHDSHLOSA-N
XLogP1.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide with MolForge

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Related Compounds

N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-3-carboxamide
CID 98290261
4-butoxy-N-cyclobutylbenzamide
CID 71449411
N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methoxybenzamide
CID 98048902
4-pentoxybenzohydrazide
CID 2727702
N'-(4-butoxybenzoyl)-4-ethoxybenzohydrazide
CID 7979581
4-pentoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453192
4-(2-butoxyethoxy)benzohydrazide
CID 55214383
4-butoxy-N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]benzamide
CID 9293826
2-[(4-butoxybenzoyl)amino]-2-cyclopropylacetic acid
CID 62695518
2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride
CID 54603720
4-decoxy-N-[(1R)-2-oxocyclopentyl]benzamide
CID 58413561
4-butoxy-N-tert-butylbenzamide
CID 60643031

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide?
The IUPAC name of N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide (CID 98333234) is N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide.
What is the SMILES notation for N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide?
The canonical SMILES for N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1.
What is the InChIKey of N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide?
The InChIKey is MFKPYASVZNUPKO-KLHDSHLOSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-2-3-10-25-12-6-4-11(5-7-12)17(22)20-21-18(23)15-13-8-9-14(26-13)16(15)19(21)24/h4-7,13-16H,2-3,8-10H2,1H3,(H,20,22)/t13-,14-,15-,16-/m1/s1.
What are the key properties of N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide?
N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide has a molecular weight of 358.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide is sourced from PubChem (CID 98333234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).