N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide

C25H27N5O5 — CID 91285588

IUPACN,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide
SMILESCCN(CC)C(=O)c1cc(Oc2ccc(C(N)=NO)cc2)cc(Oc2ccc(C(N)=NO)cc2)c1
InChIInChI=1S/C25H27N5O5/c1-3-30(4-2)25(31)18-13-21(34-19-9-5-16(6-10-19)23(26)28-32)15-22(14-18)35-20-11-7-17(8-12-20)24(27)29-33/h5-15,32-33H,3-4H2,1-2H3,(H2,26,28)(H2,27,29)
InChIKeyBTRIEVIJVVIOLU-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.94
Rot. Bonds9

About N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide

N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide (PubChem CID 91285588) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide
PubChem CID91285588
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC NameN,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide
SMILESCCN(CC)C(=O)c1cc(Oc2ccc(C(N)=NO)cc2)cc(Oc2ccc(C(N)=NO)cc2)c1
InChIInChI=1S/C25H27N5O5/c1-3-30(4-2)25(31)18-13-21(34-19-9-5-16(6-10-19)23(26)28-32)15-22(14-18)35-20-11-7-17(8-12-20)24(27)29-33/h5-15,32-33H,3-4H2,1-2H3,(H2,26,28)(H2,27,29)
InChIKeyBTRIEVIJVVIOLU-UHFFFAOYSA-N
XLogP3.94
TPSA155.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide
CID 91061760
3,5-bis(4-cyanophenoxy)-N,N-diethylbenzamide
CID 66818676
N-(2-amino-2-oxoethyl)-N-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 103103729
4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide
CID 87574257
4-(4-ethoxyphenoxy)-N'-hydroxybenzenecarboximidamide
CID 43188257
N'-hydroxy-4-(4-methoxyphenoxy)benzenecarboximidamide
CID 43188223
4-(3,5-dichlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 43621964
N-[2-(dimethylamino)ethyl]-4-(N'-hydroxycarbamimidoyl)-N-propylbenzamide
CID 76929707
N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide
CID 43269064
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
CID 91075205

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide?
The IUPAC name of N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide (CID 91285588) is N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide.
What is the SMILES notation for N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide?
The canonical SMILES for N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide is CCN(CC)C(=O)c1cc(Oc2ccc(C(N)=NO)cc2)cc(Oc2ccc(C(N)=NO)cc2)c1.
What is the InChIKey of N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide?
The InChIKey is BTRIEVIJVVIOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-3-30(4-2)25(31)18-13-21(34-19-9-5-16(6-10-19)23(26)28-32)15-22(14-18)35-20-11-7-17(8-12-20)24(27)29-33/h5-15,32-33H,3-4H2,1-2H3,(H2,26,28)(H2,27,29).
What are the key properties of N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide?
N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide has a molecular weight of 477.52 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide is sourced from PubChem (CID 91285588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).