4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide

C17H26N4O3 — CID 119532084

IUPAC4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide
SMILESCCCN(C(=O)CCCNc1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C17H26N4O3/c1-2-12-20(16-9-11-18-13-16)17(22)4-3-10-19-14-5-7-15(8-6-14)21(23)24/h5-8,16,18-19H,2-4,9-13H2,1H3
InChIKeyOBFHSYGBHDKYSI-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.39
Rot. Bonds9

About 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide

4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide (PubChem CID 119532084) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide.

Molecular Properties

Compound Name4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide
PubChem CID119532084
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide
SMILESCCCN(C(=O)CCCNc1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C17H26N4O3/c1-2-12-20(16-9-11-18-13-16)17(22)4-3-10-19-14-5-7-15(8-6-14)21(23)24/h5-8,16,18-19H,2-4,9-13H2,1H3
InChIKeyOBFHSYGBHDKYSI-UHFFFAOYSA-N
XLogP2.39
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-methyl-4-(4-nitroanilino)-N-piperidin-4-ylbutanamide;hydrochloride
CID 119443474
2-(4-nitrophenyl)-N-piperidin-4-yl-N-propylacetamide;hydrochloride
CID 119825202
2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 63300545
2-(5-nitro-2-oxo-1-pyridinyl)-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119532645
3-(3-nitrophenyl)-N-piperidin-4-yl-N-propylpropanamide
CID 119823365
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
CID 63297706
5-methoxy-N-propyl-N-pyrrolidin-3-ylpentanamide
CID 119531804
N-ethyl-2-(4-nitrophenoxy)-N-pyrrolidin-3-ylacetamide
CID 82177122
2-ethoxy-N-[4-oxo-4-[propyl(pyrrolidin-3-yl)amino]butyl]benzamide;hydrochloride
CID 119531158
3-chloro-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 82177257
3-(4-nitropyrazol-1-yl)-N-piperidin-4-yl-N-propylpropanamide
CID 119824565

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide?
The IUPAC name of 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide (CID 119532084) is 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide.
What is the SMILES notation for 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide?
The canonical SMILES for 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide is CCCN(C(=O)CCCNc1ccc([N+](=O)[O-])cc1)C1CCNC1.
What is the InChIKey of 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide?
The InChIKey is OBFHSYGBHDKYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-2-12-20(16-9-11-18-13-16)17(22)4-3-10-19-14-5-7-15(8-6-14)21(23)24/h5-8,16,18-19H,2-4,9-13H2,1H3.
What are the key properties of 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide?
4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide has a molecular weight of 334.42 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)-N-propyl-N-pyrrolidin-3-ylbutanamide is sourced from PubChem (CID 119532084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).