N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide

C21H18N4O3 — CID 174156643

IUPACN'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide
SMILESCc1ccc2c3c(ccc2c1)N(c1cccc(C(N)=NO)c1)C(=O)CC(=O)N3
InChIInChI=1S/C21H18N4O3/c1-12-5-7-16-13(9-12)6-8-17-20(16)23-18(26)11-19(27)25(17)15-4-2-3-14(10-15)21(22)24-28/h2-10,28H,11H2,1H3,(H2,22,24)(H,23,26)
InChIKeyDZMMJNQZFQMXIK-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.25
Rot. Bonds2

About N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide

N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide (PubChem CID 174156643) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide
PubChem CID174156643
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC NameN'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide
SMILESCc1ccc2c3c(ccc2c1)N(c1cccc(C(N)=NO)c1)C(=O)CC(=O)N3
InChIInChI=1S/C21H18N4O3/c1-12-5-7-16-13(9-12)6-8-17-20(16)23-18(26)11-19(27)25(17)15-4-2-3-14(10-15)21(22)24-28/h2-10,28H,11H2,1H3,(H2,22,24)(H,23,26)
InChIKeyDZMMJNQZFQMXIK-UHFFFAOYSA-N
XLogP3.25
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide (CID 174156643) is N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide is Cc1ccc2c3c(ccc2c1)N(c1cccc(C(N)=NO)c1)C(=O)CC(=O)N3.
What is the InChIKey of N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide?
The InChIKey is DZMMJNQZFQMXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-12-5-7-16-13(9-12)6-8-17-20(16)23-18(26)11-19(27)25(17)15-4-2-3-14(10-15)21(22)24-28/h2-10,28H,11H2,1H3,(H2,22,24)(H,23,26).
What are the key properties of N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide?
N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide has a molecular weight of 374.40 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide is sourced from PubChem (CID 174156643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).