[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate

C19H23N3O3 — CID 22827518

IUPAC[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate
SMILESCC(=O)N[C@@H](C)C(=O)Oc1ccc(Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H23N3O3/c1-13(20-14(2)23)19(24)25-18-11-7-16(8-12-18)21-15-5-9-17(10-6-15)22(3)4/h5-13,21H,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeySAMLNQGNULQIGB-ZDUSSCGKSA-N
MW341.41 g/mol
LogP2.93
Rot. Bonds6

About [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate

[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate (PubChem CID 22827518) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate.

Molecular Properties

Compound Name[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate
PubChem CID22827518
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate
SMILESCC(=O)N[C@@H](C)C(=O)Oc1ccc(Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H23N3O3/c1-13(20-14(2)23)19(24)25-18-11-7-16(8-12-18)21-15-5-9-17(10-6-15)22(3)4/h5-13,21H,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeySAMLNQGNULQIGB-ZDUSSCGKSA-N
XLogP2.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22827520
(4-benzamidophenyl) 2-acetamidopropanoate
CID 78778854
[4-(dimethylamino)phenyl] acetate
CID 586356
1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid
CID 78967872
2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid
CID 64583264
phenyl 2-(hydroxyamino)propanoate
CID 88707618
(2R)-2-(4-acetamidoanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 41236597
[4-[[4-(dimethylamino)benzoyl]amino]phenyl] carbamate
CID 151717833
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone
CID 104612418
[4-(dimethylamino)phenyl] N-methylcarbamate;iodomethane
CID 23618192

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate?
The IUPAC name of [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate (CID 22827518) is [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate.
What is the SMILES notation for [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate?
The canonical SMILES for [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate is CC(=O)N[C@@H](C)C(=O)Oc1ccc(Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate?
The InChIKey is SAMLNQGNULQIGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13(20-14(2)23)19(24)25-18-11-7-16(8-12-18)21-15-5-9-17(10-6-15)22(3)4/h5-13,21H,1-4H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate?
[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate has a molecular weight of 341.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate is sourced from PubChem (CID 22827518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).