4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide

C26H26N6O3 — CID 19387973

IUPAC4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide
SMILESO=C(Nc1cccc2c1ON(c1nn[nH]n1)CC2)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C26H26N6O3/c33-25(21-12-14-22(15-13-21)34-18-5-4-9-19-7-2-1-3-8-19)27-23-11-6-10-20-16-17-32(35-24(20)23)26-28-30-31-29-26/h1-3,6-8,10-15H,4-5,9,16-18H2,(H,27,33)(H,28,29,30,31)
InChIKeyNZDABAMAZXUZBZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.21
Rot. Bonds9

About 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide

4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide (PubChem CID 19387973) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide.

Molecular Properties

Compound Name4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide
PubChem CID19387973
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide
SMILESO=C(Nc1cccc2c1ON(c1nn[nH]n1)CC2)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C26H26N6O3/c33-25(21-12-14-22(15-13-21)34-18-5-4-9-19-7-2-1-3-8-19)27-23-11-6-10-20-16-17-32(35-24(20)23)26-28-30-31-29-26/h1-3,6-8,10-15H,4-5,9,16-18H2,(H,27,33)(H,28,29,30,31)
InChIKeyNZDABAMAZXUZBZ-UHFFFAOYSA-N
XLogP4.21
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[8-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 11398820
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide
CID 143283184
4-octoxy-N-[2-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 14884523
N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
CID 15087141
4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid
CID 59339565
2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
CID 15106504
4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 23124632
4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 23124619
N-methyl-2-[[4-(2-phenylethoxy)benzoyl]amino]benzamide
CID 17354045
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
4-(4-phenylbutoxy)benzamide
CID 11963163

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide?
The IUPAC name of 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide (CID 19387973) is 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide.
What is the SMILES notation for 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide?
The canonical SMILES for 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide is O=C(Nc1cccc2c1ON(c1nn[nH]n1)CC2)c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide?
The InChIKey is NZDABAMAZXUZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c33-25(21-12-14-22(15-13-21)34-18-5-4-9-19-7-2-1-3-8-19)27-23-11-6-10-20-16-17-32(35-24(20)23)26-28-30-31-29-26/h1-3,6-8,10-15H,4-5,9,16-18H2,(H,27,33)(H,28,29,30,31).
What are the key properties of 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide?
4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide has a molecular weight of 470.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide is sourced from PubChem (CID 19387973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).