[amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate

C19H20N2O3 — CID 67843075

IUPAC[amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)NCc1ccccc1)C(=O)OC(N)c1ccccc1
InChIInChI=1S/C19H20N2O3/c1-14(12-17(22)21-13-15-8-4-2-5-9-15)19(23)24-18(20)16-10-6-3-7-11-16/h2-11,18H,1,12-13,20H2,(H,21,22)
InChIKeyUHYPRHGXNLTSRS-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.45
Rot. Bonds7

About [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate

[amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate (PubChem CID 67843075) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Name[amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate
PubChem CID67843075
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)NCc1ccccc1)C(=O)OC(N)c1ccccc1
InChIInChI=1S/C19H20N2O3/c1-14(12-17(22)21-13-15-8-4-2-5-9-15)19(23)24-18(20)16-10-6-3-7-11-16/h2-11,18H,1,12-13,20H2,(H,21,22)
InChIKeyUHYPRHGXNLTSRS-UHFFFAOYSA-N
XLogP2.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 15473661
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N-benzyl-2-[2-(benzylamino)-2-oxoethoxy]acetamide
CID 2322352
[amino(phenyl)methyl] carbamate
CID 66688538
5-(benzylamino)-5-oxo-3-phenylpentanoic acid
CID 70196436
2-(2-aminopropylsulfanyl)-N-benzylacetamide
CID 66220422
N-benzyl-2-hydrazinylacetamide
CID 15514349
ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate
CID 162425966
N'-benzyl-2-phenylpropanediamide
CID 57080466
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632

Frequently Asked Questions

What is the IUPAC name of [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate?
The IUPAC name of [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate (CID 67843075) is [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate.
What is the SMILES notation for [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate?
The canonical SMILES for [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate is C=C(CC(=O)NCc1ccccc1)C(=O)OC(N)c1ccccc1.
What is the InChIKey of [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate?
The InChIKey is UHYPRHGXNLTSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-14(12-17(22)21-13-15-8-4-2-5-9-15)19(23)24-18(20)16-10-6-3-7-11-16/h2-11,18H,1,12-13,20H2,(H,21,22).
What are the key properties of [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate?
[amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate has a molecular weight of 324.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 67843075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).