N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide

C22H17BrClN3O2 — CID 140801881

IUPACN-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide
SMILES[H]/N=C(/NC(=O)C(NC(=O)c1cccc(Cl)c1)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C22H17BrClN3O2/c23-17-10-4-8-15(12-17)19(26-21(28)16-9-5-11-18(24)13-16)22(29)27-20(25)14-6-2-1-3-7-14/h1-13,19H,(H,26,28)(H2,25,27,29)
InChIKeyRGHCYPIGHBHWGY-UHFFFAOYSA-N
MW470.75 g/mol
LogP4.72
Rot. Bonds5

About N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide

N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide (PubChem CID 140801881) has the molecular formula C22H17BrClN3O2 and a molecular weight of 470.75 g/mol. Its IUPAC name is N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide
PubChem CID140801881
Molecular FormulaC22H17BrClN3O2
Molecular Weight470.75 g/mol
Exact Mass469.02
IUPAC NameN-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide
SMILES[H]/N=C(/NC(=O)C(NC(=O)c1cccc(Cl)c1)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C22H17BrClN3O2/c23-17-10-4-8-15(12-17)19(26-21(28)16-9-5-11-18(24)13-16)22(29)27-20(25)14-6-2-1-3-7-14/h1-13,19H,(H,26,28)(H2,25,27,29)
InChIKeyRGHCYPIGHBHWGY-UHFFFAOYSA-N
XLogP4.72
TPSA82.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.75
LogP ≤ 54.72
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'}

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Related Compounds

N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide
CID 145056380
N-[2-(benzenecarboximidoylamino)-2-oxo-1-phenylethyl]pyridine-3-carboxamide
CID 140801880
3-bromo-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]benzamide
CID 94157840
3-chloro-N'-(2,2-diphenylacetyl)benzohydrazide
CID 1378804
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide
CID 171346842
(2S)-2-[(3-bromo-5-chlorobenzoyl)amino]-2-phenylacetic acid
CID 107938356
3-chloro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
CID 40648027
3-bromo-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 63523704
3-chloro-N-propan-2-ylbenzamide
CID 669184
3-bromo-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751551
3-chloro-N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]benzamide
CID 25440599

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide?
The IUPAC name of N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide (CID 140801881) is N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide.
What is the SMILES notation for N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide?
The canonical SMILES for N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide is [H]/N=C(/NC(=O)C(NC(=O)c1cccc(Cl)c1)c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide?
The InChIKey is RGHCYPIGHBHWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O2/c23-17-10-4-8-15(12-17)19(26-21(28)16-9-5-11-18(24)13-16)22(29)27-20(25)14-6-2-1-3-7-14/h1-13,19H,(H,26,28)(H2,25,27,29).
What are the key properties of N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide?
N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide has a molecular weight of 470.75 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenecarboximidoylamino)-1-(3-bromophenyl)-2-oxoethyl]-3-chlorobenzamide is sourced from PubChem (CID 140801881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).