2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride

C16H26ClN3O2 — CID 120609968

IUPAC2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride
SMILESCCC(C)NC(=O)C(C)NC(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-4-11(2)18-16(21)12(3)19-15(20)10-9-13-7-5-6-8-14(13)17;/h5-8,11-12H,4,9-10,17H2,1-3H3,(H,18,21)(H,19,20);1H
InChIKeyVYYWOABSWXBJOO-UHFFFAOYSA-N
MW327.86 g/mol
LogP2.04
Rot. Bonds7

About 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride

2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride (PubChem CID 120609968) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride
PubChem CID120609968
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC Name2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride
SMILESCCC(C)NC(=O)C(C)NC(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-4-11(2)18-16(21)12(3)19-15(20)10-9-13-7-5-6-8-14(13)17;/h5-8,11-12H,4,9-10,17H2,1-3H3,(H,18,21)(H,19,20);1H
InChIKeyVYYWOABSWXBJOO-UHFFFAOYSA-N
XLogP2.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-aminophenyl)propanoylamino]-N-tert-butylpropanamide;hydrochloride
CID 120609736
methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
CID 107273028
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethylpropanamide
CID 61466661
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581
(2R)-N-[(2R)-butan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]propanamide
CID 52781483
3-(2-aminophenyl)-N-(5-hydroxypentan-2-yl)propanamide
CID 107273243
3-(2-aminophenyl)-N-[1-(2-fluorophenyl)propan-2-yl]propanamide;hydrochloride
CID 120609030
3-[[2-(2-aminophenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 61140780
3-(2-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 107273207
methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
CID 120609137
3-(2-aminophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 107272981
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride?
The IUPAC name of 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride (CID 120609968) is 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride.
What is the SMILES notation for 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride?
The canonical SMILES for 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride is CCC(C)NC(=O)C(C)NC(=O)CCc1ccccc1N.Cl.
What is the InChIKey of 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride?
The InChIKey is VYYWOABSWXBJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.ClH/c1-4-11(2)18-16(21)12(3)19-15(20)10-9-13-7-5-6-8-14(13)17;/h5-8,11-12H,4,9-10,17H2,1-3H3,(H,18,21)(H,19,20);1H.
What are the key properties of 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride?
2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride has a molecular weight of 327.86 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride is sourced from PubChem (CID 120609968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).