(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide

C14H20N4O2 — CID 172720124

IUPAC(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(N)=NO
InChIInChI=1S/C14H20N4O2/c1-3-9(2)12-13(19)16-11-7-5-4-6-10(11)8-18(12)14(15)17-20/h4-7,9,12,20H,3,8H2,1-2H3,(H2,15,17)(H,16,19)/t9-,12-/m0/s1
InChIKeyGJXCINNQLDHTJR-CABZTGNLSA-N
MW276.34 g/mol
LogP1.56
Rot. Bonds2

About (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide

(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide (PubChem CID 172720124) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
PubChem CID172720124
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(N)=NO
InChIInChI=1S/C14H20N4O2/c1-3-9(2)12-13(19)16-11-7-5-4-6-10(11)8-18(12)14(15)17-20/h4-7,9,12,20H,3,8H2,1-2H3,(H2,15,17)(H,16,19)/t9-,12-/m0/s1
InChIKeyGJXCINNQLDHTJR-CABZTGNLSA-N
XLogP1.56
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 175488749
N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide
CID 163292531
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
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]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292916
(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
(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
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]-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292753

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide (CID 172720124) is (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(N)=NO.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide?
The InChIKey is GJXCINNQLDHTJR-CABZTGNLSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-9(2)12-13(19)16-11-7-5-4-6-10(11)8-18(12)14(15)17-20/h4-7,9,12,20H,3,8H2,1-2H3,(H2,15,17)(H,16,19)/t9-,12-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide?
(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide has a molecular weight of 276.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide is sourced from PubChem (CID 172720124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).