2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride

C21H31Cl2N3O2 — CID 119848317

IUPAC2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride
SMILESCCN(CC)CCOc1ccc(CNC(=O)Cc2ccc(N)cc2)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O2.2ClH/c1-3-24(4-2)13-14-26-20-11-7-18(8-12-20)16-23-21(25)15-17-5-9-19(22)10-6-17;;/h5-12H,3-4,13-16,22H2,1-2H3,(H,23,25);2*1H
InChIKeyJYXVYPAAAOMJMT-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.69
Rot. Bonds10

About 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride

2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride (PubChem CID 119848317) has the molecular formula C21H31Cl2N3O2 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride
PubChem CID119848317
Molecular FormulaC21H31Cl2N3O2
Molecular Weight428.40 g/mol
Exact Mass427.18
IUPAC Name2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride
SMILESCCN(CC)CCOc1ccc(CNC(=O)Cc2ccc(N)cc2)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O2.2ClH/c1-3-24(4-2)13-14-26-20-11-7-18(8-12-20)16-23-21(25)15-17-5-9-19(22)10-6-17;;/h5-12H,3-4,13-16,22H2,1-2H3,(H,23,25);2*1H
InChIKeyJYXVYPAAAOMJMT-UHFFFAOYSA-N
XLogP3.69
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methylbenzamide
CID 120642057
2-(4-aminophenyl)-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide
CID 119848368
2-amino-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzamide;dihydrochloride
CID 119946524
(2R)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119848309
2-(diethylamino)-N-[(4-octoxyphenyl)methyl]acetamide;hydrochloride
CID 3026080
2-(4-aminophenoxy)-N-[(4-ethylphenyl)methyl]acetamide
CID 106899089
2-(4-aminophenyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119723299
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]acetamide
CID 51115551
(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120798039
N-[(4-hydroxyphenyl)methyl]-2-(4-pentoxyphenyl)acetamide
CID 139995806
N-(2-amino-2-methylpropyl)-4-[2-(diethylamino)ethoxy]benzamide;dihydrochloride
CID 119629951
2-[4-[2-(diethylamino)ethoxy]phenyl]ethanamine
CID 10752321

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride (CID 119848317) is 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride is CCN(CC)CCOc1ccc(CNC(=O)Cc2ccc(N)cc2)cc1.Cl.Cl.
What is the InChIKey of 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride?
The InChIKey is JYXVYPAAAOMJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.2ClH/c1-3-24(4-2)13-14-26-20-11-7-18(8-12-20)16-23-21(25)15-17-5-9-19(22)10-6-17;;/h5-12H,3-4,13-16,22H2,1-2H3,(H,23,25);2*1H.
What are the key properties of 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride?
2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride has a molecular weight of 428.40 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride is sourced from PubChem (CID 119848317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).