3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide

C18H21N3O4 — CID 51328724

IUPAC3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NCCCOc1ccccc1
InChIInChI=1S/C18H21N3O4/c22-18(20-12-6-14-25-15-7-2-1-3-8-15)11-13-19-16-9-4-5-10-17(16)21(23)24/h1-5,7-10,19H,6,11-14H2,(H,20,22)
InChIKeyJDNONXLUOCSCBW-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.98
Rot. Bonds10

About 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide

3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide (PubChem CID 51328724) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide.

Molecular Properties

Compound Name3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
PubChem CID51328724
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NCCCOc1ccccc1
InChIInChI=1S/C18H21N3O4/c22-18(20-12-6-14-25-15-7-2-1-3-8-15)11-13-19-16-9-4-5-10-17(16)21(23)24/h1-5,7-10,19H,6,11-14H2,(H,20,22)
InChIKeyJDNONXLUOCSCBW-UHFFFAOYSA-N
XLogP2.98
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.98
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

1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883021
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide
CID 46434224
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide
CID 26420439
2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278380
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46466120
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
N-[(1-hydroxycyclopentyl)methyl]-3-(2-nitroanilino)propanamide
CID 111331433
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide?
The IUPAC name of 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide (CID 51328724) is 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide.
What is the SMILES notation for 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide?
The canonical SMILES for 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])NCCCOc1ccccc1.
What is the InChIKey of 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide?
The InChIKey is JDNONXLUOCSCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-18(20-12-6-14-25-15-7-2-1-3-8-15)11-13-19-16-9-4-5-10-17(16)21(23)24/h1-5,7-10,19H,6,11-14H2,(H,20,22).
What are the key properties of 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide?
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide has a molecular weight of 343.38 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide is sourced from PubChem (CID 51328724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).