3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide

C18H18N2O3 — CID 175404443

IUPAC3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(CNC(=O)C=CO)c2ccccc12
InChIInChI=1S/C18H18N2O3/c1-2-17(22)19-11-13-7-8-14(12-20-18(23)9-10-21)16-6-4-3-5-15(13)16/h2-10,21H,1,11-12H2,(H,19,22)(H,20,23)
InChIKeyXOVYPJCXQHZCBK-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.33
Rot. Bonds6

About 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide

3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide (PubChem CID 175404443) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide
PubChem CID175404443
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(CNC(=O)C=CO)c2ccccc12
InChIInChI=1S/C18H18N2O3/c1-2-17(22)19-11-13-7-8-14(12-20-18(23)9-10-21)16-6-4-3-5-15(13)16/h2-10,21H,1,11-12H2,(H,19,22)(H,20,23)
InChIKeyXOVYPJCXQHZCBK-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide?
The IUPAC name of 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide (CID 175404443) is 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(CNC(=O)C=CO)c2ccccc12.
What is the InChIKey of 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide?
The InChIKey is XOVYPJCXQHZCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-17(22)19-11-13-7-8-14(12-20-18(23)9-10-21)16-6-4-3-5-15(13)16/h2-10,21H,1,11-12H2,(H,19,22)(H,20,23).
What are the key properties of 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide?
3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide has a molecular weight of 310.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide is sourced from PubChem (CID 175404443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).