N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide

C16H22N4O2 — CID 163292531

IUPACN-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1/C(N)=N/C(C)=O
InChIInChI=1S/C16H22N4O2/c1-4-10(2)14-15(22)19-13-8-6-5-7-12(13)9-20(14)16(17)18-11(3)21/h5-8,10,14H,4,9H2,1-3H3,(H,19,22)(H2,17,18,21)
InChIKeyJPHULNYYDRFJDH-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.72
Rot. Bonds2

About N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide

N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide (PubChem CID 163292531) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide.

Molecular Properties

Compound NameN-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide
PubChem CID163292531
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1/C(N)=N/C(C)=O
InChIInChI=1S/C16H22N4O2/c1-4-10(2)14-15(22)19-13-8-6-5-7-12(13)9-20(14)16(17)18-11(3)21/h5-8,10,14H,4,9H2,1-3H3,(H,19,22)(H2,17,18,21)
InChIKeyJPHULNYYDRFJDH-UHFFFAOYSA-N
XLogP1.72
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 172720124
3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 175488749
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292689
N-[2-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-2-oxoethyl]acetamide
CID 163292715
1-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)azetidine-2-carboxamide
CID 163293051
(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293286
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
3-butan-2-yl-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293237
(3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292916
(3S)-3-[(2S)-butan-2-yl]-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292834

Frequently Asked Questions

What is the IUPAC name of N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide?
The IUPAC name of N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide (CID 163292531) is N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide.
What is the SMILES notation for N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide?
The canonical SMILES for N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide is CCC(C)C1C(=O)Nc2ccccc2CN1/C(N)=N/C(C)=O.
What is the InChIKey of N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide?
The InChIKey is JPHULNYYDRFJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-10(2)14-15(22)19-13-8-6-5-7-12(13)9-20(14)16(17)18-11(3)21/h5-8,10,14H,4,9H2,1-3H3,(H,19,22)(H2,17,18,21).
What are the key properties of N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide?
N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide has a molecular weight of 302.38 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide is sourced from PubChem (CID 163292531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).