N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide

C13H17N3O3 — CID 21105631

IUPACN-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O3/c1-10(17)14(2)13-7-8-15(9-13)11-3-5-12(6-4-11)16(18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyCXPCUASZGZAJAQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.65
Rot. Bonds3

About N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide

N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide (PubChem CID 21105631) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
PubChem CID21105631
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O3/c1-10(17)14(2)13-7-8-15(9-13)11-3-5-12(6-4-11)16(18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyCXPCUASZGZAJAQ-UHFFFAOYSA-N
XLogP1.65
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 158085053
N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 160663916
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 159183321
N-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
CID 91082159
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone
CID 118060734

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide (CID 21105631) is N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide is CC(=O)N(C)C1CCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is CXPCUASZGZAJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(17)14(2)13-7-8-15(9-13)11-3-5-12(6-4-11)16(18)19/h3-6,13H,7-9H2,1-2H3.
What are the key properties of N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?
N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 263.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 21105631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).