4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid

C22H19NO3 — CID 68879443

IUPAC4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N(Cc1ccccc1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H19NO3/c24-21(12-13-22(25)26)23(15-17-6-2-1-3-7-17)16-18-10-11-19-8-4-5-9-20(19)14-18/h1-14H,15-16H2,(H,25,26)
InChIKeyOQKZWNGARQQEAJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.01
Rot. Bonds6

About 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid

4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 68879443) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
PubChem CID68879443
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N(Cc1ccccc1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H19NO3/c24-21(12-13-22(25)26)23(15-17-6-2-1-3-7-17)16-18-10-11-19-8-4-5-9-20(19)14-18/h1-14H,15-16H2,(H,25,26)
InChIKeyOQKZWNGARQQEAJ-UHFFFAOYSA-N
XLogP4.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-2-naphthalen-2-ylacetamide
CID 16849652
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
(Z)-5-naphthalen-2-yl-4-oxopent-2-enoic acid
CID 59268445
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
(E)-4-naphthalen-2-ylbut-2-enoic acid
CID 11789094
N-methyl-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 54874632
N-methyl-N-(naphthalen-2-ylmethyl)-1-phenylmethanamine
CID 44767910
N,N-dibenzylbut-2-enamide
CID 71340814
(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360086
(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54874794
(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
CID 27407094
(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
CID 115177298

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid (CID 68879443) is 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N(Cc1ccccc1)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is OQKZWNGARQQEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c24-21(12-13-22(25)26)23(15-17-6-2-1-3-7-17)16-18-10-11-19-8-4-5-9-20(19)14-18/h1-14H,15-16H2,(H,25,26).
What are the key properties of 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 345.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68879443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).