[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium

C18H20N3O5- — CID 163963236

IUPAC[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium
SMILESCNc1ccc(C(=O)N(CCC(=O)OC)c2ccccc2)cc1[NH+]([O-])[O-]
InChIInChI=1S/C18H20N3O5/c1-19-15-9-8-13(12-16(15)21(24)25)18(23)20(11-10-17(22)26-2)14-6-4-3-5-7-14/h3-9,12,19,21H,10-11H2,1-2H3/q-1
InChIKeySJIOGTWFPQYLIF-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.45
Rot. Bonds7

About [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium

[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium (PubChem CID 163963236) has the molecular formula C18H20N3O5- and a molecular weight of 358.37 g/mol. Its IUPAC name is [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium.

Molecular Properties

Compound Name[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium
PubChem CID163963236
Molecular FormulaC18H20N3O5-
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium
SMILESCNc1ccc(C(=O)N(CCC(=O)OC)c2ccccc2)cc1[NH+]([O-])[O-]
InChIInChI=1S/C18H20N3O5/c1-19-15-9-8-13(12-16(15)21(24)25)18(23)20(11-10-17(22)26-2)14-6-4-3-5-7-14/h3-9,12,19,21H,10-11H2,1-2H3/q-1
InChIKeySJIOGTWFPQYLIF-UHFFFAOYSA-N
XLogP1.45
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
CID 18412328
methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate
CID 66706328
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate
CID 163203141
methyl 4-[N-[2-(N-(4-methoxy-4-oxobutanoyl)anilino)ethyl]anilino]-4-oxobutanoate
CID 2858219
methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate
CID 18412419
methyl 3-[N-[2-(dimethylamino)ethyl]anilino]propanoate
CID 57083436
methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate
CID 18412551
4-methoxy-N-[3-(methylamino)propyl]-N-phenylbenzamide
CID 14872044
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
ethyl 3-(N-benzoyl-3,4-dichloroanilino)propanoate
CID 90470373
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide
CID 18412383

Frequently Asked Questions

What is the IUPAC name of [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium?
The IUPAC name of [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium (CID 163963236) is [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium.
What is the SMILES notation for [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium?
The canonical SMILES for [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium is CNc1ccc(C(=O)N(CCC(=O)OC)c2ccccc2)cc1[NH+]([O-])[O-].
What is the InChIKey of [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium?
The InChIKey is SJIOGTWFPQYLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O5/c1-19-15-9-8-13(12-16(15)21(24)25)18(23)20(11-10-17(22)26-2)14-6-4-3-5-7-14/h3-9,12,19,21H,10-11H2,1-2H3/q-1.
What are the key properties of [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium?
[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium has a molecular weight of 358.37 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium is sourced from PubChem (CID 163963236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).