[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid

C24H31N3O5 — CID 91406190

IUPAC[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid
SMILESCCCC(=O)NNC(=O)C(Cc1ccc(-c2cccc(CN(C)C(=O)O)c2)cc1)OCC
InChIInChI=1S/C24H31N3O5/c1-4-7-22(28)25-26-23(29)21(32-5-2)15-17-10-12-19(13-11-17)20-9-6-8-18(14-20)16-27(3)24(30)31/h6,8-14,21H,4-5,7,15-16H2,1-3H3,(H,25,28)(H,26,29)(H,30,31)
InChIKeyDJGKGYNAKPDWNS-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.36
Rot. Bonds10

About [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid

[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid (PubChem CID 91406190) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid
PubChem CID91406190
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid
SMILESCCCC(=O)NNC(=O)C(Cc1ccc(-c2cccc(CN(C)C(=O)O)c2)cc1)OCC
InChIInChI=1S/C24H31N3O5/c1-4-7-22(28)25-26-23(29)21(32-5-2)15-17-10-12-19(13-11-17)20-9-6-8-18(14-20)16-27(3)24(30)31/h6,8-14,21H,4-5,7,15-16H2,1-3H3,(H,25,28)(H,26,29)(H,30,31)
InChIKeyDJGKGYNAKPDWNS-UHFFFAOYSA-N
XLogP3.36
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-butanoyl-2-(4-phenylphenoxy)butanehydrazide
CID 17073544
(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid
CID 67147844
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate
CID 86588727
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794
(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 91035288
2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid
CID 22341475
N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide
CID 10460565
N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 10009709
2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid
CID 10324899
ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate
CID 73087939
(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11689473

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid?
The IUPAC name of [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid (CID 91406190) is [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid?
The canonical SMILES for [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid is CCCC(=O)NNC(=O)C(Cc1ccc(-c2cccc(CN(C)C(=O)O)c2)cc1)OCC.
What is the InChIKey of [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid?
The InChIKey is DJGKGYNAKPDWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-4-7-22(28)25-26-23(29)21(32-5-2)15-17-10-12-19(13-11-17)20-9-6-8-18(14-20)16-27(3)24(30)31/h6,8-14,21H,4-5,7,15-16H2,1-3H3,(H,25,28)(H,26,29)(H,30,31).
What are the key properties of [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid?
[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid has a molecular weight of 441.53 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 91406190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).