[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H29N3O4 — CID 22827520

IUPAC[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H29N3O4/c1-15(23-21(27)29-22(2,3)4)20(26)28-19-13-9-17(10-14-19)24-16-7-11-18(12-8-16)25(5)6/h7-15,24H,1-6H3,(H,23,27)/t15-/m0/s1
InChIKeyNYOGGLSTVVDYRC-HNNXBMFYSA-N
MW399.49 g/mol
LogP4.31
Rot. Bonds6

About [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 22827520) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID22827520
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H29N3O4/c1-15(23-21(27)29-22(2,3)4)20(26)28-19-13-9-17(10-14-19)24-16-7-11-18(12-8-16)25(5)6/h7-15,24H,1-6H3,(H,23,27)/t15-/m0/s1
InChIKeyNYOGGLSTVVDYRC-HNNXBMFYSA-N
XLogP4.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-acetamidopropanoate
CID 22827518
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70130588
[4-(diaminomethylideneamino)phenyl] (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10524617
tert-butyl N-[6-[4-(dimethylamino)anilino]pyridazin-3-yl]carbamate
CID 113049625
[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659202
tert-butyl N-[4-(4-propan-2-yloxyanilino)phenyl]carbamate
CID 112987837
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 22827520) is [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NYOGGLSTVVDYRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15(23-21(27)29-22(2,3)4)20(26)28-19-13-9-17(10-14-19)24-16-7-11-18(12-8-16)25(5)6/h7-15,24H,1-6H3,(H,23,27)/t15-/m0/s1.
What are the key properties of [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 399.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 22827520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).