2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride

C23H32Cl2N4O2 — CID 119871130

IUPAC2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)Nc2ccc(NC(=O)CN3CCCCCCC3)cc2)cc1
InChIInChI=1S/C23H30N4O2.2ClH/c24-19-8-6-18(7-9-19)16-22(28)25-20-10-12-21(13-11-20)26-23(29)17-27-14-4-2-1-3-5-15-27;;/h6-13H,1-5,14-17,24H2,(H,25,28)(H,26,29);2*1H
InChIKeyJAKNWYBUWTVYMF-UHFFFAOYSA-N
MW467.44 g/mol
LogP4.50
Rot. Bonds6

About 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride

2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride (PubChem CID 119871130) has the molecular formula C23H32Cl2N4O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride
PubChem CID119871130
Molecular FormulaC23H32Cl2N4O2
Molecular Weight467.44 g/mol
Exact Mass466.19
IUPAC Name2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)Nc2ccc(NC(=O)CN3CCCCCCC3)cc2)cc1
InChIInChI=1S/C23H30N4O2.2ClH/c24-19-8-6-18(7-9-19)16-22(28)25-20-10-12-21(13-11-20)26-23(29)17-27-14-4-2-1-3-5-15-27;;/h6-13H,1-5,14-17,24H2,(H,25,28)(H,26,29);2*1H
InChIKeyJAKNWYBUWTVYMF-UHFFFAOYSA-N
XLogP4.50
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.50
H-Bond Donors ≤ 53
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

2-(4-aminophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;hydrochloride
CID 119676576
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-[4-(cyanomethyl)phenyl]-2-piperidin-1-ylacetamide
CID 9032808
2-(4-aminophenyl)-N-(4-methylphenyl)acetamide
CID 16782162
N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704274
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54814594
2-(azepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 732235
2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]benzamide
CID 119946943
N-(4-aminophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetamide;dihydrochloride
CID 69100448
N-(4-aminophenyl)-2-(4-tert-butylpiperazin-1-yl)acetamide
CID 61430101
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide
CID 53323507
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride (CID 119871130) is 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride is Cl.Cl.Nc1ccc(CC(=O)Nc2ccc(NC(=O)CN3CCCCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride?
The InChIKey is JAKNWYBUWTVYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.2ClH/c24-19-8-6-18(7-9-19)16-22(28)25-20-10-12-21(13-11-20)26-23(29)17-27-14-4-2-1-3-5-15-27;;/h6-13H,1-5,14-17,24H2,(H,25,28)(H,26,29);2*1H.
What are the key properties of 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride?
2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride has a molecular weight of 467.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 119871130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).