trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide

C17H19N3O4 — CID 97083300

IUPACtrans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@@H](NC(=O)CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C17H19N3O4/c18-15(22)10-4-3-5-11(8-10)19-14(21)9-20-16(23)12-6-1-2-7-13(12)17(20)24/h1-2,6-7,10-11H,3-5,8-9H2,(H2,18,22)(H,19,21)/t10-,11-/m1/s1
InChIKeyNQVZGXBIFAGCLJ-GHMZBOCLSA-N
MW329.36 g/mol
LogP0.44
Rot. Bonds4

About trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide

trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 97083300) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide
PubChem CID97083300
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nametrans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@@H](NC(=O)CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C17H19N3O4/c18-15(22)10-4-3-5-11(8-10)19-14(21)9-20-16(23)12-6-1-2-7-13(12)17(20)24/h1-2,6-7,10-11H,3-5,8-9H2,(H2,18,22)(H,19,21)/t10-,11-/m1/s1
InChIKeyNQVZGXBIFAGCLJ-GHMZBOCLSA-N
XLogP0.44
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 71930321
N-(4-aminocyclohexyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 119477416
4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229704
N-cyclopentyl-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18136582
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120601411
N-[2-(cycloheptylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 119620644
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-cyclohexylacetamide
CID 113201443
2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide
CID 2904820
2-(1,3-dioxoisoindol-2-yl)-N-[1-(2-methoxyacetyl)piperidin-4-yl]acetamide
CID 108551996
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108551978
N-(2,3-dihydro-1H-inden-1-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 51273562

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide (CID 97083300) is trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide is NC(=O)[C@@H]1CCC[C@@H](NC(=O)CN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is NQVZGXBIFAGCLJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H19N3O4/c18-15(22)10-4-3-5-11(8-10)19-14(21)9-20-16(23)12-6-1-2-7-13(12)17(20)24/h1-2,6-7,10-11H,3-5,8-9H2,(H2,18,22)(H,19,21)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide?
trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 97083300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).