N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide

C23H27N3O4 — CID 91384661

IUPACN-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide
SMILESCC1=CCC=C(C#CCOc2ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc2)C=C1
InChIInChI=1S/C23H27N3O4/c1-16-6-4-7-17(10-9-16)8-5-15-30-19-13-11-18(12-14-19)21(27)25-20(22(28)26-29)23(2,3)24/h6-7,9-14,20,29H,4,15,24H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFLIZQTJQYIUCML-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.24
Rot. Bonds6

About N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide

N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide (PubChem CID 91384661) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide.

Molecular Properties

Compound NameN-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide
PubChem CID91384661
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide
SMILESCC1=CCC=C(C#CCOc2ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc2)C=C1
InChIInChI=1S/C23H27N3O4/c1-16-6-4-7-17(10-9-16)8-5-15-30-19-13-11-18(12-14-19)21(27)25-20(22(28)26-29)23(2,3)24/h6-7,9-14,20,29H,4,15,24H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFLIZQTJQYIUCML-UHFFFAOYSA-N
XLogP2.24
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide
CID 89072030
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-methoxybut-2-enoxy]benzamide
CID 89072047
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide
CID 91509135
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 89047890
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
CID 59417008
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide
CID 59417071
4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
CID 89047887

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide?
The IUPAC name of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide (CID 91384661) is N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide.
What is the SMILES notation for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide?
The canonical SMILES for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide is CC1=CCC=C(C#CCOc2ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc2)C=C1.
What is the InChIKey of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide?
The InChIKey is FLIZQTJQYIUCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16-6-4-7-17(10-9-16)8-5-15-30-19-13-11-18(12-14-19)21(27)25-20(22(28)26-29)23(2,3)24/h6-7,9-14,20,29H,4,15,24H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide?
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide has a molecular weight of 409.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide is sourced from PubChem (CID 91384661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).