2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate

C23H29N3O4 — CID 166833339

IUPAC2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate
SMILESCCN(CCC(=O)OCCN(C(C)=O)C(=O)c1ccccc1C)c1ccc(N)cc1
InChIInChI=1S/C23H29N3O4/c1-4-25(20-11-9-19(24)10-12-20)14-13-22(28)30-16-15-26(18(3)27)23(29)21-8-6-5-7-17(21)2/h5-12H,4,13-16,24H2,1-3H3
InChIKeyWGGXJDKBBSUNCW-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.03
Rot. Bonds9

About 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate

2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate (PubChem CID 166833339) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate.

Molecular Properties

Compound Name2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate
PubChem CID166833339
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate
SMILESCCN(CCC(=O)OCCN(C(C)=O)C(=O)c1ccccc1C)c1ccc(N)cc1
InChIInChI=1S/C23H29N3O4/c1-4-25(20-11-9-19(24)10-12-20)14-13-22(28)30-16-15-26(18(3)27)23(29)21-8-6-5-7-17(21)2/h5-12H,4,13-16,24H2,1-3H3
InChIKeyWGGXJDKBBSUNCW-UHFFFAOYSA-N
XLogP3.03
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-amino-N-ethylanilino)acetate
CID 63233621
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate
CID 171502569
hydrazinyl 3-(N-ethyl-3-methylanilino)propanoate
CID 66337672
3-(4-aminophenyl)-1-(2-methylphenyl)propan-1-one
CID 116605558
ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276
2-(4-amino-N-ethylanilino)ethanol;hydrate
CID 68828787
4-N-ethyl-4-N-(2-phenylethyl)benzene-1,4-diamine
CID 63233710
ethyl 2-[methyl-(2-methylbenzoyl)amino]acetate
CID 54785112
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
4-N,4-N-diethylbenzene-1,4-diamine chloride
CID 18327270
4-(N-ethyl-2-methylanilino)butan-2-one
CID 28948801

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate?
The IUPAC name of 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate (CID 166833339) is 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate.
What is the SMILES notation for 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate?
The canonical SMILES for 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate is CCN(CCC(=O)OCCN(C(C)=O)C(=O)c1ccccc1C)c1ccc(N)cc1.
What is the InChIKey of 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate?
The InChIKey is WGGXJDKBBSUNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-25(20-11-9-19(24)10-12-20)14-13-22(28)30-16-15-26(18(3)27)23(29)21-8-6-5-7-17(21)2/h5-12H,4,13-16,24H2,1-3H3.
What are the key properties of 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate?
2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate has a molecular weight of 411.50 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-(2-methylbenzoyl)amino]ethyl 3-(4-amino-N-ethylanilino)propanoate is sourced from PubChem (CID 166833339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).