2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide

C22H27N3O5 — CID 8833628

IUPAC2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCOc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c1
InChIInChI=1S/C22H27N3O5/c1-14-7-9-19(25(27)28)22(15(14)2)23-21(26)13-24-11-5-6-18(24)17-12-16(29-3)8-10-20(17)30-4/h7-10,12,18H,5-6,11,13H2,1-4H3,(H,23,26)/t18-/m1/s1
InChIKeyHCNNVZDRKVMBTR-GOSISDBHSA-N
MW413.47 g/mol
LogP4.00
Rot. Bonds7

About 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide

2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide (PubChem CID 8833628) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
PubChem CID8833628
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCOc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c1
InChIInChI=1S/C22H27N3O5/c1-14-7-9-19(25(27)28)22(15(14)2)23-21(26)13-24-11-5-6-18(24)17-12-16(29-3)8-10-20(17)30-4/h7-10,12,18H,5-6,11,13H2,1-4H3,(H,23,26)/t18-/m1/s1
InChIKeyHCNNVZDRKVMBTR-GOSISDBHSA-N
XLogP4.00
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8831486
N-(2,6-dichloro-3-methylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831287
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
N-(2,6-diethylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8832055
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931486
N-(5-chloro-2-methylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831667
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8835179
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8831276
2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8833543
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 17427218
4-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylbenzamide
CID 8833892

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide (CID 8833628) is 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c1.
What is the InChIKey of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The InChIKey is HCNNVZDRKVMBTR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-14-7-9-19(25(27)28)22(15(14)2)23-21(26)13-24-11-5-6-18(24)17-12-16(29-3)8-10-20(17)30-4/h7-10,12,18H,5-6,11,13H2,1-4H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 8833628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).