N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide

C20H23N3O5 — CID 51221373

IUPACN-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C20H23N3O5/c24-20(22-12-11-21-18-5-1-2-6-19(18)23(25)26)15-7-9-16(10-8-15)28-14-17-4-3-13-27-17/h1-2,5-10,17,21H,3-4,11-14H2,(H,22,24)
InChIKeyLBSIPWYYGXCUBZ-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.99
Rot. Bonds9

About N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide

N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 51221373) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID51221373
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC NameN-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C20H23N3O5/c24-20(22-12-11-21-18-5-1-2-6-19(18)23(25)26)15-7-9-16(10-8-15)28-14-17-4-3-13-27-17/h1-2,5-10,17,21H,3-4,11-14H2,(H,22,24)
InChIKeyLBSIPWYYGXCUBZ-UHFFFAOYSA-N
XLogP2.99
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46466120
N-[2-(cyclopropanecarbonylamino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 51153011
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407863
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407862
N-(2-cyanophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 42580253
N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
N-(2-ethylphenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 7750856
N-naphthalen-1-yl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580238
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55722300
N-cyclopentyl-2-[[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]amino]benzamide
CID 31287648
N-cycloheptyl-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2125237
2-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzamide
CID 17222238

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide (CID 51221373) is N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide is O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is LBSIPWYYGXCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c24-20(22-12-11-21-18-5-1-2-6-19(18)23(25)26)15-7-9-16(10-8-15)28-14-17-4-3-13-27-17/h1-2,5-10,17,21H,3-4,11-14H2,(H,22,24).
What are the key properties of N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide?
N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 385.42 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroanilino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 51221373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).