3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide

C21H25N3O5 — CID 46466120

IUPAC3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NCc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H25N3O5/c25-21(11-12-22-19-5-1-2-6-20(19)24(26)27)23-14-16-7-9-17(10-8-16)29-15-18-4-3-13-28-18/h1-2,5-10,18,22H,3-4,11-15H2,(H,23,25)
InChIKeyFPVKHODVESMLTR-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.27
Rot. Bonds10

About 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide

3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide (PubChem CID 46466120) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
PubChem CID46466120
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NCc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H25N3O5/c25-21(11-12-22-19-5-1-2-6-20(19)24(26)27)23-14-16-7-9-17(10-8-16)29-15-18-4-3-13-28-18/h1-2,5-10,18,22H,3-4,11-15H2,(H,23,25)
InChIKeyFPVKHODVESMLTR-UHFFFAOYSA-N
XLogP3.27
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
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

N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 51221373
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-phenoxyacetamide
CID 42961546
2-(2-chlorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961556
3-(3-chloro-4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46470652
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46474802
N-benzyl-2-[2-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54829468
2-(3-fluorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961557
3,5-dimethyl-N-[2-oxo-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]ethyl]benzamide
CID 46469090
N-naphthalen-1-yl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580238
2-[methyl(propan-2-yl)amino]-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 75462382
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407863

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide?
The IUPAC name of 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide (CID 46466120) is 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])NCc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide?
The InChIKey is FPVKHODVESMLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-21(11-12-22-19-5-1-2-6-20(19)24(26)27)23-14-16-7-9-17(10-8-16)29-15-18-4-3-13-28-18/h1-2,5-10,18,22H,3-4,11-15H2,(H,23,25).
What are the key properties of 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide?
3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide has a molecular weight of 399.45 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 46466120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).