4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide

C27H36N4O3 — CID 123807779

IUPAC4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
SMILESCCC(C/N=C(\C)CCO)c1ccc2c(c1)N(C(=O)N(C)c1ccccc1)CC(C)N2C(C)=O
InChIInChI=1S/C27H36N4O3/c1-6-22(17-28-19(2)14-15-32)23-12-13-25-26(16-23)30(18-20(3)31(25)21(4)33)27(34)29(5)24-10-8-7-9-11-24/h7-13,16,20,22,32H,6,14-15,17-18H2,1-5H3/b28-19+
InChIKeyOQWNGCXQWNHLCI-TURZUDJPSA-N
MW464.61 g/mol
LogP4.84
Rot. Bonds7

About 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide

4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 123807779) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID123807779
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
SMILESCCC(C/N=C(\C)CCO)c1ccc2c(c1)N(C(=O)N(C)c1ccccc1)CC(C)N2C(C)=O
InChIInChI=1S/C27H36N4O3/c1-6-22(17-28-19(2)14-15-32)23-12-13-25-26(16-23)30(18-20(3)31(25)21(4)33)27(34)29(5)24-10-8-7-9-11-24/h7-13,16,20,22,32H,6,14-15,17-18H2,1-5H3/b28-19+
InChIKeyOQWNGCXQWNHLCI-TURZUDJPSA-N
XLogP4.84
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
CID 118321110
propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123915519
propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320829
1-[4-(cyclopropanecarbonyl)-6-[1-[1-[3-(hydroxymethyl)oxetan-3-yl]propan-2-ylamino]butan-2-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123902152
1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-(dimethylamino)propan-1-one
CID 118079826
1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118320967
propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 123167687
1-[(2S)-6-[1-amino-3-[(2-amino-4-hydroxypentyl)amino]propan-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 122532017
propan-2-yl (3S)-4-acetyl-7-[1-amino-3-[(2-amino-2-oxoethyl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080579
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340985
1-[(2S)-6-[1-amino-2-(methylamino)ethyl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 122526246
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide (CID 123807779) is 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide is CCC(C/N=C(\C)CCO)c1ccc2c(c1)N(C(=O)N(C)c1ccccc1)CC(C)N2C(C)=O.
What is the InChIKey of 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is OQWNGCXQWNHLCI-TURZUDJPSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-6-22(17-28-19(2)14-15-32)23-12-13-25-26(16-23)30(18-20(3)31(25)21(4)33)27(34)29(5)24-10-8-7-9-11-24/h7-13,16,20,22,32H,6,14-15,17-18H2,1-5H3/b28-19+.
What are the key properties of 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide?
4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-7-[1-(4-hydroxybutan-2-ylideneamino)butan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 123807779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).