N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide

C20H18N2O4 — CID 7289963

IUPACN-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCOc1ccc(C/N=C2\C(=O)c3ccccc3C(=O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C20H18N2O4/c1-12(23)22-18-17(21-11-13-7-9-14(26-2)10-8-13)19(24)15-5-3-4-6-16(15)20(18)25/h3-10,18H,11H2,1-2H3,(H,22,23)/b21-17-/t18-/m0/s1
InChIKeyHYUNRTUTYZJDDZ-HGBKYHTQSA-N
MW350.37 g/mol
LogP2.22
Rot. Bonds4

About N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide

N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide (PubChem CID 7289963) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide
PubChem CID7289963
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCOc1ccc(C/N=C2\C(=O)c3ccccc3C(=O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C20H18N2O4/c1-12(23)22-18-17(21-11-13-7-9-14(26-2)10-8-13)19(24)15-5-3-4-6-16(15)20(18)25/h3-10,18H,11H2,1-2H3,(H,22,23)/b21-17-/t18-/m0/s1
InChIKeyHYUNRTUTYZJDDZ-HGBKYHTQSA-N
XLogP2.22
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylimino-1,4-dioxonaphthalen-2-yl)acetamide
CID 57231962
1-hydroxy-N-[(4-methoxyphenyl)methyl]-3-oxoindene-2-carboximidoyl cyanide
CID 135418989
N-[(3S)-5-methoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 7693221
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
3-[2-(4-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887239
N-(9,10-dioxoanthracen-1-yl)-3-(4-methoxyphenyl)propanamide
CID 3318461
2-acetamido-N-[(4-methoxyphenyl)methyl]benzamide
CID 3350357
2-[(4-methoxyphenyl)methylamino]-3-phenylnaphthalene-1,4-dione
CID 70694292
9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide (CID 7289963) is N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide is COc1ccc(C/N=C2\C(=O)c3ccccc3C(=O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide?
The InChIKey is HYUNRTUTYZJDDZ-HGBKYHTQSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12(23)22-18-17(21-11-13-7-9-14(26-2)10-8-13)19(24)15-5-3-4-6-16(15)20(18)25/h3-10,18H,11H2,1-2H3,(H,22,23)/b21-17-/t18-/m0/s1.
What are the key properties of N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide?
N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide has a molecular weight of 350.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(4-methoxyphenyl)methylimino]-1,4-dioxonaphthalen-2-yl]acetamide is sourced from PubChem (CID 7289963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).