2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride

C18H22ClN3O5 — CID 119434119

IUPAC2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
SMILESCNCCCNC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1.Cl
InChIInChI=1S/C18H21N3O5.ClH/c1-19-10-3-11-20-18(22)16-12-13(21(23)24)4-9-17(16)26-15-7-5-14(25-2)6-8-15;/h4-9,12,19H,3,10-11H2,1-2H3,(H,20,22);1H
InChIKeyNWLWUXKJPNHBPF-UHFFFAOYSA-N
MW395.84 g/mol
LogP3.16
Rot. Bonds9

About 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride

2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride (PubChem CID 119434119) has the molecular formula C18H22ClN3O5 and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
PubChem CID119434119
Molecular FormulaC18H22ClN3O5
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
SMILESCNCCCNC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1.Cl
InChIInChI=1S/C18H21N3O5.ClH/c1-19-10-3-11-20-18(22)16-12-13(21(23)24)4-9-17(16)26-15-7-5-14(25-2)6-8-15;/h4-9,12,19H,3,10-11H2,1-2H3,(H,20,22);1H
InChIKeyNWLWUXKJPNHBPF-UHFFFAOYSA-N
XLogP3.16
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.16
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

2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119250353
N-[(2R)-2-(ethylamino)propyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 120650717
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 25150695
3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid
CID 67824851
2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
N-[2-(aminomethyl)cyclopentyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 119605134
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-(dimethylamino)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-nitrobenzamide
CID 55878556
[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398826

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride?
The IUPAC name of 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride (CID 119434119) is 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride.
What is the SMILES notation for 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride?
The canonical SMILES for 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride is CNCCCNC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1.Cl.
What is the InChIKey of 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride?
The InChIKey is NWLWUXKJPNHBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5.ClH/c1-19-10-3-11-20-18(22)16-12-13(21(23)24)4-9-17(16)26-15-7-5-14(25-2)6-8-15;/h4-9,12,19H,3,10-11H2,1-2H3,(H,20,22);1H.
What are the key properties of 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride?
2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride has a molecular weight of 395.84 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119434119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).