[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

C26H26N2O5 — CID 55326593

IUPAC[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OC(C)C(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C26H26N2O5/c1-17(27-24(29)16-13-19-11-14-21(32-3)15-12-19)26(31)33-18(2)25(30)28-23-10-6-8-20-7-4-5-9-22(20)23/h4-18H,1-3H3,(H,27,29)(H,28,30)
InChIKeyAKOWQSZYTNBODQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.94
Rot. Bonds8

About [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 55326593) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Name[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID55326593
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OC(C)C(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C26H26N2O5/c1-17(27-24(29)16-13-19-11-14-21(32-3)15-12-19)26(31)33-18(2)25(30)28-23-10-6-8-20-7-4-5-9-22(20)23/h4-18H,1-3H3,(H,27,29)(H,28,30)
InChIKeyAKOWQSZYTNBODQ-UHFFFAOYSA-N
XLogP3.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939556
3-(4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 668259
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55943979
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55935070
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940116
(E)-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 804776
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940339
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55934709
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573583
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861313

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (CID 55326593) is [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is COc1ccc(C=CC(=O)NC(C)C(=O)OC(C)C(=O)Nc2cccc3ccccc23)cc1.
What is the InChIKey of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is AKOWQSZYTNBODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-17(27-24(29)16-13-19-11-14-21(32-3)15-12-19)26(31)33-18(2)25(30)28-23-10-6-8-20-7-4-5-9-22(20)23/h4-18H,1-3H3,(H,27,29)(H,28,30).
What are the key properties of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 446.50 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 55326593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).