2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride

C18H21Cl2N3O4 — CID 119440840

IUPAC2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
SMILESCCNCc1ccccc1NC(=O)C(C)Oc1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C18H20ClN3O4.ClH/c1-3-20-11-13-6-4-5-7-15(13)21-18(23)12(2)26-17-9-8-14(19)10-16(17)22(24)25;/h4-10,12,20H,3,11H2,1-2H3,(H,21,23);1H
InChIKeyBECHMHYAZADKGD-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.19
Rot. Bonds8

About 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride

2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride (PubChem CID 119440840) has the molecular formula C18H21Cl2N3O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
PubChem CID119440840
Molecular FormulaC18H21Cl2N3O4
Molecular Weight414.29 g/mol
Exact Mass413.09
IUPAC Name2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
SMILESCCNCc1ccccc1NC(=O)C(C)Oc1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C18H20ClN3O4.ClH/c1-3-20-11-13-6-4-5-7-15(13)21-18(23)12(2)26-17-9-8-14(19)10-16(17)22(24)25;/h4-10,12,20H,3,11H2,1-2H3,(H,21,23);1H
InChIKeyBECHMHYAZADKGD-UHFFFAOYSA-N
XLogP4.19
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide
CID 8569316
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
2-(2,3-dichlorophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 119440809
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
(2S)-N-(2-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941027
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7990835
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119648306
(2S)-N-(4-chloro-2-nitrophenyl)-2-phenoxypropanamide
CID 7453838
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide
CID 9484979
N-(2-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943656

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride (CID 119440840) is 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride is CCNCc1ccccc1NC(=O)C(C)Oc1ccc(Cl)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
The InChIKey is BECHMHYAZADKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4.ClH/c1-3-20-11-13-6-4-5-7-15(13)21-18(23)12(2)26-17-9-8-14(19)10-16(17)22(24)25;/h4-10,12,20H,3,11H2,1-2H3,(H,21,23);1H.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride has a molecular weight of 414.29 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 119440840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).