N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide

C23H27N3O4 — CID 54489859

IUPACN-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2cc(C)cc(C)c2)[C@H](Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H27N3O4/c1-15-10-16(2)12-19(11-15)23(28)25-9-8-20(24-17(3)27)14-22(25)13-18-4-6-21(7-5-18)26(29)30/h4-7,10-12,20,22H,8-9,13-14H2,1-3H3,(H,24,27)/t20-,22+/m0/s1
InChIKeyXUYGMULFOPVFHB-RBBKRZOGSA-N
MW409.49 g/mol
LogP3.56
Rot. Bonds5

About N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide

N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 54489859) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID54489859
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2cc(C)cc(C)c2)[C@H](Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H27N3O4/c1-15-10-16(2)12-19(11-15)23(28)25-9-8-20(24-17(3)27)14-22(25)13-18-4-6-21(7-5-18)26(29)30/h4-7,10-12,20,22H,8-9,13-14H2,1-3H3,(H,24,27)/t20-,22+/m0/s1
InChIKeyXUYGMULFOPVFHB-RBBKRZOGSA-N
XLogP3.56
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,4S)-2-[(4-cyanophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidin-4-yl]acetamide
CID 54236554
N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-dichlorobenzoyl)piperidin-4-yl]acetamide
CID 54003797
[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 67702793
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57019367
[(2R,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57185217
[(2S,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57261989
2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide
CID 86756202
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750
[(2S,4S)-4-(4-aminopiperidin-1-yl)-2-benzylpiperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 86756203
[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57167688
[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57002073

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide (CID 54489859) is N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)c2cc(C)cc(C)c2)[C@H](Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is XUYGMULFOPVFHB-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-10-16(2)12-19(11-15)23(28)25-9-8-20(24-17(3)27)14-22(25)13-18-4-6-21(7-5-18)26(29)30/h4-7,10-12,20,22H,8-9,13-14H2,1-3H3,(H,24,27)/t20-,22+/m0/s1.
What are the key properties of N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide?
N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 409.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 54489859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).