N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide

C25H25N5O4 — CID 71554835

IUPACN-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide
SMILESN/C(=N/O)c1ccc(OCCCCC(=O)Nc2ccc3oc(Nc4ccccc4)nc3c2)cc1
InChIInChI=1S/C25H25N5O4/c26-24(30-32)17-9-12-20(13-10-17)33-15-5-4-8-23(31)27-19-11-14-22-21(16-19)29-25(34-22)28-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,32H,4-5,8,15H2,(H2,26,30)(H,27,31)(H,28,29)
InChIKeyBBIHNWXCAPRXPJ-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.85
Rot. Bonds10

About N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide

N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide (PubChem CID 71554835) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide.

Molecular Properties

Compound NameN-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide
PubChem CID71554835
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC NameN-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide
SMILESN/C(=N/O)c1ccc(OCCCCC(=O)Nc2ccc3oc(Nc4ccccc4)nc3c2)cc1
InChIInChI=1S/C25H25N5O4/c26-24(30-32)17-9-12-20(13-10-17)33-15-5-4-8-23(31)27-19-11-14-22-21(16-19)29-25(34-22)28-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,32H,4-5,8,15H2,(H2,26,30)(H,27,31)(H,28,29)
InChIKeyBBIHNWXCAPRXPJ-UHFFFAOYSA-N
XLogP4.85
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-anilino-1,3-benzoxazol-5-yl)pentanamide
CID 142744266
methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate
CID 18433368
methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
CID 133302692
4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
CID 68819554
N,N'-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 59542856
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 46945588
2-anilino-N-hydroxy-1,3-benzoxazole-5-carboxamide
CID 129309352
N-(2-benzyl-1,3-benzoxazol-5-yl)pentanamide
CID 17163174
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
4-(2-ethoxyphenoxy)-N-(2-ethyl-1,3-benzoxazol-5-yl)butanamide
CID 60549765
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid
CID 60933247

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide?
The IUPAC name of N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide (CID 71554835) is N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide.
What is the SMILES notation for N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide?
The canonical SMILES for N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide is N/C(=N/O)c1ccc(OCCCCC(=O)Nc2ccc3oc(Nc4ccccc4)nc3c2)cc1.
What is the InChIKey of N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide?
The InChIKey is BBIHNWXCAPRXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c26-24(30-32)17-9-12-20(13-10-17)33-15-5-4-8-23(31)27-19-11-14-22-21(16-19)29-25(34-22)28-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,32H,4-5,8,15H2,(H2,26,30)(H,27,31)(H,28,29).
What are the key properties of N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide?
N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide has a molecular weight of 459.51 g/mol, XLogP of 4.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide is sourced from PubChem (CID 71554835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).