2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate

C16H23N3O4 — CID 158832773

IUPAC2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate
SMILESCC(C)[C@H](C)C(=O)OCCOC(=O)N=C(N)c1ccc(N)cc1
InChIInChI=1S/C16H23N3O4/c1-10(2)11(3)15(20)22-8-9-23-16(21)19-14(18)12-4-6-13(17)7-5-12/h4-7,10-11H,8-9,17H2,1-3H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyDIRPPZKKUDIWIN-NSHDSACASA-N
MW321.38 g/mol
LogP1.95
Rot. Bonds6

About 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate

2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate (PubChem CID 158832773) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate
PubChem CID158832773
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate
SMILESCC(C)[C@H](C)C(=O)OCCOC(=O)N=C(N)c1ccc(N)cc1
InChIInChI=1S/C16H23N3O4/c1-10(2)11(3)15(20)22-8-9-23-16(21)19-14(18)12-4-6-13(17)7-5-12/h4-7,10-11H,8-9,17H2,1-3H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyDIRPPZKKUDIWIN-NSHDSACASA-N
XLogP1.95
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propyl N-[amino-(4-aminophenyl)methylidene]carbamate
CID 142339281
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2-methylpropyl 4-aminobenzoate
CID 23616374
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CID 82256468
(2Z)-2-(4-aminophenyl)-N-methyl-2-propan-2-yloxyiminoacetamide
CID 178129990
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
2-methoxyethyl (NZ)-N-(2-methyl-1-phenylpropylidene)carbamate
CID 142227662
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
4-aminobenzamide;methanol
CID 144801245
3-(4-aminobenzoyl)oxybutyl 4-aminobenzoate
CID 13188750

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate?
The IUPAC name of 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate (CID 158832773) is 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate?
The canonical SMILES for 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate is CC(C)[C@H](C)C(=O)OCCOC(=O)N=C(N)c1ccc(N)cc1.
What is the InChIKey of 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate?
The InChIKey is DIRPPZKKUDIWIN-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10(2)11(3)15(20)22-8-9-23-16(21)19-14(18)12-4-6-13(17)7-5-12/h4-7,10-11H,8-9,17H2,1-3H3,(H2,18,19,21)/t11-/m0/s1.
What are the key properties of 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate?
2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate has a molecular weight of 321.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(4-aminophenyl)methylidene]carbamoyloxy]ethyl (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 158832773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).