3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide

C28H27N5O7 — CID 141280421

IUPAC3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide
SMILES[H]/N=C(/c1ccc(Oc2cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)cc(C(=O)NC3CC3)c2)cc1)N(O)C(C)=O
InChIInChI=1S/C28H27N5O7/c1-16(34)32(37)26(29)18-3-9-22(10-4-18)39-24-13-20(28(36)31-21-7-8-21)14-25(15-24)40-23-11-5-19(6-12-23)27(30)33(38)17(2)35/h3-6,9-15,21,29-30,37-38H,7-8H2,1-2H3,(H,31,36)/b29-26-,30-27-
InChIKeyYUCDLHBRURWDBB-MIFGFRIJSA-N
MW545.55 g/mol
LogP4.29
Rot. Bonds8

About 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide

3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide (PubChem CID 141280421) has the molecular formula C28H27N5O7 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide
PubChem CID141280421
Molecular FormulaC28H27N5O7
Molecular Weight545.55 g/mol
Exact Mass545.19
IUPAC Name3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide
SMILES[H]/N=C(/c1ccc(Oc2cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)cc(C(=O)NC3CC3)c2)cc1)N(O)C(C)=O
InChIInChI=1S/C28H27N5O7/c1-16(34)32(37)26(29)18-3-9-22(10-4-18)39-24-13-20(28(36)31-21-7-8-21)14-25(15-24)40-23-11-5-19(6-12-23)27(30)33(38)17(2)35/h3-6,9-15,21,29-30,37-38H,7-8H2,1-2H3,(H,31,36)/b29-26-,30-27-
InChIKeyYUCDLHBRURWDBB-MIFGFRIJSA-N
XLogP4.29
TPSA176.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate
CID 87166983
2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide
CID 90994799
tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
CID 87166942
N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide
CID 141280420
N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide
CID 66818648
ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate
CID 66818762
tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate
CID 91174601
[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid
CID 141280481
N-cyclopentyl-3,5-dimethoxybenzamide
CID 2303723
N-(4-aminocyclohexyl)-3-[(6-amino-3-pyridinyl)oxy]-5-phenoxybenzamide
CID 141280523
3,5-bis(4-cyanophenoxy)-N-(1-propylpiperidin-4-yl)benzamide
CID 91557518
[4-[[3-[4-(aminomethyl)phenoxy]-5-hydroxybenzoyl]amino]cyclohexyl]carbamic acid
CID 141280419

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide?
The IUPAC name of 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide (CID 141280421) is 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide.
What is the SMILES notation for 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide?
The canonical SMILES for 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide is [H]/N=C(/c1ccc(Oc2cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)cc(C(=O)NC3CC3)c2)cc1)N(O)C(C)=O.
What is the InChIKey of 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide?
The InChIKey is YUCDLHBRURWDBB-MIFGFRIJSA-N. The full InChI is InChI=1S/C28H27N5O7/c1-16(34)32(37)26(29)18-3-9-22(10-4-18)39-24-13-20(28(36)31-21-7-8-21)14-25(15-24)40-23-11-5-19(6-12-23)27(30)33(38)17(2)35/h3-6,9-15,21,29-30,37-38H,7-8H2,1-2H3,(H,31,36)/b29-26-,30-27-.
What are the key properties of 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide?
3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide has a molecular weight of 545.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide is sourced from PubChem (CID 141280421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).