ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate

C24H22N4O5 — CID 18685497

IUPACethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate
SMILESCCOC(=O)/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)NO)cc1
InChIInChI=1S/C24H22N4O5/c1-2-33-24(31)27-21(25)15-11-13-16(14-12-15)26-22(29)19-9-5-3-7-17(19)18-8-4-6-10-20(18)23(30)28-32/h3-14,32H,2H2,1H3,(H,26,29)(H,28,30)(H2,25,27,31)
InChIKeySQCHRNLIVSODRR-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.59
Rot. Bonds6

About ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate

ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate (PubChem CID 18685497) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nameethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate
PubChem CID18685497
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Nameethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate
SMILESCCOC(=O)/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)NO)cc1
InChIInChI=1S/C24H22N4O5/c1-2-33-24(31)27-21(25)15-11-13-16(14-12-15)26-22(29)19-9-5-3-7-17(19)18-8-4-6-10-20(18)23(30)28-32/h3-14,32H,2H2,1H3,(H,26,29)(H,28,30)(H2,25,27,31)
InChIKeySQCHRNLIVSODRR-UHFFFAOYSA-N
XLogP3.59
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 59879871
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
ethyl [4-[[4-[(2-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930579
ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 59879907
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
2-[2-[(4-acetamidophenyl)carbamoyl]phenyl]benzoic acid
CID 1113667
N-[4-(ethylcarbamoyl)phenyl]-2-methylbenzamide
CID 17234252
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 4-[(2-propan-2-yloxybenzoyl)amino]benzoate
CID 17045515

Frequently Asked Questions

What is the IUPAC name of ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate?
The IUPAC name of ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate (CID 18685497) is ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate.
What is the SMILES notation for ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate?
The canonical SMILES for ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate is CCOC(=O)/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)NO)cc1.
What is the InChIKey of ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate?
The InChIKey is SQCHRNLIVSODRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-2-33-24(31)27-21(25)15-11-13-16(14-12-15)26-22(29)19-9-5-3-7-17(19)18-8-4-6-10-20(18)23(30)28-32/h3-14,32H,2H2,1H3,(H,26,29)(H,28,30)(H2,25,27,31).
What are the key properties of ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate?
ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate has a molecular weight of 446.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate is sourced from PubChem (CID 18685497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).