3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride

C19H24ClN3O5 — CID 120608355

IUPAC3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride
SMILESCOc1cc(CCNC(=O)CCc2ccccc2N)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C19H23N3O5.ClH/c1-26-17-11-14(16(22(24)25)12-18(17)27-2)9-10-21-19(23)8-7-13-5-3-4-6-15(13)20;/h3-6,11-12H,7-10,20H2,1-2H3,(H,21,23);1H
InChIKeyQZXPEGXBYYNNQV-UHFFFAOYSA-N
MW409.87 g/mol
LogP2.91
Rot. Bonds9

About 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride

3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride (PubChem CID 120608355) has the molecular formula C19H24ClN3O5 and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride
PubChem CID120608355
Molecular FormulaC19H24ClN3O5
Molecular Weight409.87 g/mol
Exact Mass409.14
IUPAC Name3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride
SMILESCOc1cc(CCNC(=O)CCc2ccccc2N)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C19H23N3O5.ClH/c1-26-17-11-14(16(22(24)25)12-18(17)27-2)9-10-21-19(23)8-7-13-5-3-4-6-15(13)20;/h3-6,11-12H,7-10,20H2,1-2H3,(H,21,23);1H
InChIKeyQZXPEGXBYYNNQV-UHFFFAOYSA-N
XLogP2.91
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 17440543
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
3-(2-aminophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 120607855
3-(2-aminophenyl)-N-[2-(3,5-dimethoxyphenoxy)ethyl]propanamide;hydrochloride
CID 120611913
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18120256
N-(2-acetamidoethyl)-3-(2-aminophenyl)propanamide;hydrochloride
CID 120608123
3-(2-aminophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propanamide;hydrochloride
CID 120610551
N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46656128
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride (CID 120608355) is 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride is COc1cc(CCNC(=O)CCc2ccccc2N)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride?
The InChIKey is QZXPEGXBYYNNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5.ClH/c1-26-17-11-14(16(22(24)25)12-18(17)27-2)9-10-21-19(23)8-7-13-5-3-4-6-15(13)20;/h3-6,11-12H,7-10,20H2,1-2H3,(H,21,23);1H.
What are the key properties of 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride has a molecular weight of 409.87 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 120608355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).