4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid

C14H19N3O3 — CID 122180674

IUPAC4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid
SMILESC/C(N)=N\Cc1cccc(CNC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H19N3O3/c1-10(15)16-8-11-3-2-4-12(7-11)9-17-13(18)5-6-14(19)20/h2-4,7H,5-6,8-9H2,1H3,(H2,15,16)(H,17,18)(H,19,20)
InChIKeyKQXHFWCIGXJMAQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.04
Rot. Bonds7

About 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid

4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 122180674) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID122180674
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid
SMILESC/C(N)=N\Cc1cccc(CNC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H19N3O3/c1-10(15)16-8-11-3-2-4-12(7-11)9-17-13(18)5-6-14(19)20/h2-4,7H,5-6,8-9H2,1H3,(H2,15,16)(H,17,18)(H,19,20)
InChIKeyKQXHFWCIGXJMAQ-UHFFFAOYSA-N
XLogP1.04
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
5-[[3-(methoxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 54896405
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
N'-benzylbutanediamide
CID 4682951
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
N'-[[3-[(dibenzylamino)methyl]phenyl]methyl]ethanimidamide;hydrochloride
CID 25231828
6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
CID 110483460
N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide
CID 118494424
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-[[3-(aminomethyl)phenyl]methyl]-N'-(2-hydroxy-5-methylphenyl)butanediamide
CID 59934759
3-[(3-aminopropanoylamino)methyl]benzamide
CID 61274334

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid (CID 122180674) is 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid is C/C(N)=N\Cc1cccc(CNC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is KQXHFWCIGXJMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10(15)16-8-11-3-2-4-12(7-11)9-17-13(18)5-6-14(19)20/h2-4,7H,5-6,8-9H2,1H3,(H2,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid?
4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 122180674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).