diethyl 2-[(4-aminophenyl)methylamino]pentanedioate

C16H24N2O4 — CID 85049917

IUPACdiethyl 2-[(4-aminophenyl)methylamino]pentanedioate
SMILESCCOC(=O)CCC(NCc1ccc(N)cc1)C(=O)OCC
InChIInChI=1S/C16H24N2O4/c1-3-21-15(19)10-9-14(16(20)22-4-2)18-11-12-5-7-13(17)8-6-12/h5-8,14,18H,3-4,9-11,17H2,1-2H3
InChIKeyQNOWIDQFZCZYLS-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.63
Rot. Bonds9

About diethyl 2-[(4-aminophenyl)methylamino]pentanedioate

diethyl 2-[(4-aminophenyl)methylamino]pentanedioate (PubChem CID 85049917) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is diethyl 2-[(4-aminophenyl)methylamino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-aminophenyl)methylamino]pentanedioate
PubChem CID85049917
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namediethyl 2-[(4-aminophenyl)methylamino]pentanedioate
SMILESCCOC(=O)CCC(NCc1ccc(N)cc1)C(=O)OCC
InChIInChI=1S/C16H24N2O4/c1-3-21-15(19)10-9-14(16(20)22-4-2)18-11-12-5-7-13(17)8-6-12/h5-8,14,18H,3-4,9-11,17H2,1-2H3
InChIKeyQNOWIDQFZCZYLS-UHFFFAOYSA-N
XLogP1.63
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[(4-aminophenyl)methylamino]pentanedioate 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

diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride
CID 86582535
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136
diethyl 2-anilinopentanedioate
CID 138963632
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
diethyl (2S)-2-methylpentanedioate
CID 89120789
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 90672045
N-[(4-aminophenyl)methyl]-2-methylpentanamide
CID 60891259

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-aminophenyl)methylamino]pentanedioate?
The IUPAC name of diethyl 2-[(4-aminophenyl)methylamino]pentanedioate (CID 85049917) is diethyl 2-[(4-aminophenyl)methylamino]pentanedioate.
What is the SMILES notation for diethyl 2-[(4-aminophenyl)methylamino]pentanedioate?
The canonical SMILES for diethyl 2-[(4-aminophenyl)methylamino]pentanedioate is CCOC(=O)CCC(NCc1ccc(N)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-aminophenyl)methylamino]pentanedioate?
The InChIKey is QNOWIDQFZCZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-3-21-15(19)10-9-14(16(20)22-4-2)18-11-12-5-7-13(17)8-6-12/h5-8,14,18H,3-4,9-11,17H2,1-2H3.
What are the key properties of diethyl 2-[(4-aminophenyl)methylamino]pentanedioate?
diethyl 2-[(4-aminophenyl)methylamino]pentanedioate has a molecular weight of 308.38 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-aminophenyl)methylamino]pentanedioate is sourced from PubChem (CID 85049917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).