N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide

C16H23N3O3 — CID 119778328

IUPACN-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide
SMILESO=C(CC1CCCN1)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O3/c20-16(12-14-5-3-11-17-14)18-10-2-1-4-13-6-8-15(9-7-13)19(21)22/h6-9,14,17H,1-5,10-12H2,(H,18,20)
InChIKeyZQVNNIZQRAMAEX-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.18
Rot. Bonds8

About N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide

N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide (PubChem CID 119778328) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide
PubChem CID119778328
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide
SMILESO=C(CC1CCCN1)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O3/c20-16(12-14-5-3-11-17-14)18-10-2-1-4-13-6-8-15(9-7-13)19(21)22/h6-9,14,17H,1-5,10-12H2,(H,18,20)
InChIKeyZQVNNIZQRAMAEX-UHFFFAOYSA-N
XLogP2.18
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 55084672
N-[2-(4-fluorophenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 61371571
N-[2-(4-nitrophenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540548
N-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 61371395
2-(4-aminophenyl)-N-[4-(4-nitrophenyl)butyl]acetamide;hydrochloride
CID 119778289
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506
N-[3-(2-phenylethoxy)propyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119739702
(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 120631574
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
CID 119320505
4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673532
N-octyl-2-pyrrolidin-2-ylacetamide
CID 115567860
1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea
CID 111444253

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide?
The IUPAC name of N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide (CID 119778328) is N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide?
The canonical SMILES for N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide is O=C(CC1CCCN1)NCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide?
The InChIKey is ZQVNNIZQRAMAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c20-16(12-14-5-3-11-17-14)18-10-2-1-4-13-6-8-15(9-7-13)19(21)22/h6-9,14,17H,1-5,10-12H2,(H,18,20).
What are the key properties of N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide?
N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide has a molecular weight of 305.38 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide is sourced from PubChem (CID 119778328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).