ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride

C21H26ClN3O4 — CID 120611424

IUPACethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)CCc2ccccc2N)cc1.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-3-28-21(27)14(2)23-20(26)16-8-11-17(12-9-16)24-19(25)13-10-15-6-4-5-7-18(15)22;/h4-9,11-12,14H,3,10,13,22H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyZZAPXHMHBKIVCB-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.94
Rot. Bonds8

About ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride

ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride (PubChem CID 120611424) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride
PubChem CID120611424
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Nameethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)CCc2ccccc2N)cc1.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-3-28-21(27)14(2)23-20(26)16-8-11-17(12-9-16)24-19(25)13-10-15-6-4-5-7-18(15)22;/h4-9,11-12,14H,3,10,13,22H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyZZAPXHMHBKIVCB-UHFFFAOYSA-N
XLogP2.94
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 120608573
3-[3-(2-aminophenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 54795481
4-[3-(2-aminophenyl)propanoylamino]-N,N-diethylbenzamide;hydrochloride
CID 120608128
4-[3-(2-aminophenyl)propanoylamino]-N-cyclopropylbenzamide;hydrochloride
CID 120608448
4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide
CID 120609602
ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate
CID 119806799
ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate
CID 119806767
methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
CID 107273028
ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate
CID 119806775
3-(2-aminophenyl)-N-(4-heptoxyphenyl)propanamide
CID 54795522
4-(3-aminopropanoylamino)-N-propan-2-ylbenzamide;hydrochloride
CID 119298478
3-(2-aminophenyl)-N-(4-chlorophenyl)propanamide
CID 28713936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride?
The IUPAC name of ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride (CID 120611424) is ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride is CCOC(=O)C(C)NC(=O)c1ccc(NC(=O)CCc2ccccc2N)cc1.Cl.
What is the InChIKey of ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride?
The InChIKey is ZZAPXHMHBKIVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.ClH/c1-3-28-21(27)14(2)23-20(26)16-8-11-17(12-9-16)24-19(25)13-10-15-6-4-5-7-18(15)22;/h4-9,11-12,14H,3,10,13,22H2,1-2H3,(H,23,26)(H,24,25);1H.
What are the key properties of ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride?
ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 120611424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).