N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C18H21N3O5 — CID 11933778

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC1[C@@H](C)CCC[C@H]1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H21N3O5/c1-10-4-3-5-15(11(10)2)19-16(22)9-20-17(23)13-7-6-12(21(25)26)8-14(13)18(20)24/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,19,22)/t10-,11?,15+/m0/s1
InChIKeyFCPWQYQPTDDYNW-ZYTVVRLJSA-N
MW359.38 g/mol
LogP2.13
Rot. Bonds4

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 11933778) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID11933778
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC1[C@@H](C)CCC[C@H]1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H21N3O5/c1-10-4-3-5-15(11(10)2)19-16(22)9-20-17(23)13-7-6-12(21(25)26)8-14(13)18(20)24/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,19,22)/t10-,11?,15+/m0/s1
InChIKeyFCPWQYQPTDDYNW-ZYTVVRLJSA-N
XLogP2.13
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide 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-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2693447
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 11930160
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 11930158
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
CID 11907144
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide
CID 11924611
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 124729977
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 11925852

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 11933778) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is CC1[C@@H](C)CCC[C@H]1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is FCPWQYQPTDDYNW-ZYTVVRLJSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-10-4-3-5-15(11(10)2)19-16(22)9-20-17(23)13-7-6-12(21(25)26)8-14(13)18(20)24/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,19,22)/t10-,11?,15+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 359.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 11933778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).