ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate

C19H23N3O3 — CID 18412328

IUPACethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-3-25-18(23)11-12-22(15-7-5-4-6-8-15)19(24)14-9-10-17(21-2)16(20)13-14/h4-10,13,21H,3,11-12,20H2,1-2H3
InChIKeyUSYDQCNSLKAPJN-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.91
Rot. Bonds7

About ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate

ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate (PubChem CID 18412328) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
PubChem CID18412328
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nameethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-3-25-18(23)11-12-22(15-7-5-4-6-8-15)19(24)14-9-10-17(21-2)16(20)13-14/h4-10,13,21H,3,11-12,20H2,1-2H3
InChIKeyUSYDQCNSLKAPJN-UHFFFAOYSA-N
XLogP2.91
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate
CID 163203141
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium
CID 163963236
ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
CID 146459338
ethyl 3-(N-benzoyl-3,4-dichloroanilino)propanoate
CID 90470373
ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
CID 88954755
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 56598198
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate
CID 91405703
2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid
CID 90035544
methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate
CID 66706328
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
CID 71609199

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate?
The IUPAC name of ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate (CID 18412328) is ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate.
What is the SMILES notation for ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate?
The canonical SMILES for ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate is CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccc1.
What is the InChIKey of ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate?
The InChIKey is USYDQCNSLKAPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-25-18(23)11-12-22(15-7-5-4-6-8-15)19(24)14-9-10-17(21-2)16(20)13-14/h4-10,13,21H,3,11-12,20H2,1-2H3.
What are the key properties of ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate?
ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate has a molecular weight of 341.41 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate is sourced from PubChem (CID 18412328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).