N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide

C25H29ClN4O4 — CID 17053685

IUPACN-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide
SMILESCC(C)(C)NC(=O)COc1ccc2ccccc2c1CNCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C25H29ClN4O4/c1-25(2,3)29-24(31)16-34-23-11-8-17-6-4-5-7-19(17)20(23)15-27-12-13-28-22-10-9-18(30(32)33)14-21(22)26/h4-11,14,27-28H,12-13,15-16H2,1-3H3,(H,29,31)
InChIKeyHZXDWSQCXKZWCU-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.90
Rot. Bonds10

About N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide

N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide (PubChem CID 17053685) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide
PubChem CID17053685
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC NameN-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide
SMILESCC(C)(C)NC(=O)COc1ccc2ccccc2c1CNCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C25H29ClN4O4/c1-25(2,3)29-24(31)16-34-23-11-8-17-6-4-5-7-19(17)20(23)15-27-12-13-28-22-10-9-18(30(32)33)14-21(22)26/h4-11,14,27-28H,12-13,15-16H2,1-3H3,(H,29,31)
InChIKeyHZXDWSQCXKZWCU-UHFFFAOYSA-N
XLogP4.90
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.90
H-Bond Donors ≤ 53
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

N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine
CID 4722307
N-tert-butyl-2-[1-[[3-(methylamino)propylamino]methyl]naphthalen-2-yl]oxyacetamide;dihydrochloride
CID 17053720
N-tert-butyl-2-[1-[(octylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053725
N-tert-butyl-2-[1-[[3-(dimethylamino)propylamino]methyl]naphthalen-2-yl]oxyacetamide
CID 17053687
N-tert-butyl-2-[1-[(heptylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053671
2-[1-[(benzylamino)methyl]naphthalen-2-yl]oxy-N-tert-butylacetamide
CID 17053617
N-tert-butyl-2-[1-[(3-ethoxypropylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053659
N-tert-butyl-2-[1-[(heptylamino)methyl]naphthalen-2-yl]oxyacetamide;hydrochloride
CID 17053670
N-tert-butyl-2-[1-[(prop-2-enylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053679
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
N-tert-butyl-2-[1-[[(4-methoxyphenyl)methylamino]methyl]naphthalen-2-yl]oxyacetamide
CID 17053735
2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide
CID 17053799

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide?
The IUPAC name of N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide (CID 17053685) is N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide.
What is the SMILES notation for N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide?
The canonical SMILES for N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide is CC(C)(C)NC(=O)COc1ccc2ccccc2c1CNCCNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide?
The InChIKey is HZXDWSQCXKZWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-25(2,3)29-24(31)16-34-23-11-8-17-6-4-5-7-19(17)20(23)15-27-12-13-28-22-10-9-18(30(32)33)14-21(22)26/h4-11,14,27-28H,12-13,15-16H2,1-3H3,(H,29,31).
What are the key properties of N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide?
N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide has a molecular weight of 484.98 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide is sourced from PubChem (CID 17053685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).