N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide

C23H21N5O4 — CID 170439322

IUPACN-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2ccc3c(c2c1)NC(=O)CC(=O)N3c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C23H21N5O4/c1-13(29)25-12-14-5-6-15-7-8-19-22(18(15)9-14)26-20(30)11-21(31)28(19)17-4-2-3-16(10-17)23(24)27-32/h2-10,32H,11-12H2,1H3,(H2,24,27)(H,25,29)(H,26,30)
InChIKeyXXCKLMHWWYRRJR-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.58
Rot. Bonds4

About N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide

N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide (PubChem CID 170439322) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide
PubChem CID170439322
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC NameN-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2ccc3c(c2c1)NC(=O)CC(=O)N3c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C23H21N5O4/c1-13(29)25-12-14-5-6-15-7-8-19-22(18(15)9-14)26-20(30)11-21(31)28(19)17-4-2-3-16(10-17)23(24)27-32/h2-10,32H,11-12H2,1H3,(H2,24,27)(H,25,29)(H,26,30)
InChIKeyXXCKLMHWWYRRJR-UHFFFAOYSA-N
XLogP2.58
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

N'-hydroxy-3-(10-methyl-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-5-yl)benzenecarboximidamide
CID 174156657
N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide
CID 174156643
5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 56643939
5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 153343358
N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
CID 77030457
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 76932654
5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 46872033
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
CID 59959770
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
CID 76932795
5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
CID 121330688
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide?
The IUPAC name of N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide (CID 170439322) is N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide is CC(=O)NCc1ccc2ccc3c(c2c1)NC(=O)CC(=O)N3c1cccc(/C(N)=N/O)c1.
What is the InChIKey of N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide?
The InChIKey is XXCKLMHWWYRRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-13(29)25-12-14-5-6-15-7-8-19-22(18(15)9-14)26-20(30)11-21(31)28(19)17-4-2-3-16(10-17)23(24)27-32/h2-10,32H,11-12H2,1H3,(H2,24,27)(H,25,29)(H,26,30).
What are the key properties of N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide?
N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide has a molecular weight of 431.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-10-yl]methyl]acetamide is sourced from PubChem (CID 170439322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).