N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C20H27N3O3 — CID 100911156

IUPACN-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C[C@H](N[C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)cc1
InChIInChI=1S/C20H27N3O3/c1-12-5-4-6-17(13(12)2)22-18-11-19(25)23(20(18)26)16-9-7-15(8-10-16)21-14(3)24/h7-10,12-13,17-18,22H,4-6,11H2,1-3H3,(H,21,24)/t12-,13+,17-,18+/m1/s1
InChIKeyAZTKASKUVGNYGP-OBQMCUGOSA-N
MW357.45 g/mol
LogP2.69
Rot. Bonds4

About N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 100911156) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID100911156
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C[C@H](N[C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)cc1
InChIInChI=1S/C20H27N3O3/c1-12-5-4-6-17(13(12)2)22-18-11-19(25)23(20(18)26)16-9-7-15(8-10-16)21-14(3)24/h7-10,12-13,17-18,22H,4-6,11H2,1-3H3,(H,21,24)/t12-,13+,17-,18+/m1/s1
InChIKeyAZTKASKUVGNYGP-OBQMCUGOSA-N
XLogP2.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.69
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

N-[4-[3-[(2-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 4198260
(3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1230280
(3S)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 124775786
(3R)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 11902520
(3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 11895663
[(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium
CID 11906208
3-[(2-methylcyclopentyl)amino]-1-phenylpyrrolidine-2,5-dione
CID 63277861
(3S)-1-(4-ethoxyphenyl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]pyrrolidine-2,5-dione
CID 7448639
N-[4-[3-[acetyl(cyclopropyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743710
N-[4-[(3R)-3-(4-methyl-1,4-diazepan-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 822092
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 100911156) is N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C[C@H](N[C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)cc1.
What is the InChIKey of N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is AZTKASKUVGNYGP-OBQMCUGOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-12-5-4-6-17(13(12)2)22-18-11-19(25)23(20(18)26)16-9-7-15(8-10-16)21-14(3)24/h7-10,12-13,17-18,22H,4-6,11H2,1-3H3,(H,21,24)/t12-,13+,17-,18+/m1/s1.
What are the key properties of N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 357.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100911156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).