N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide

C24H28N6O4 — CID 90247555

IUPACN-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESO=C1OCc2cc(CCNCCN(CCCO)C(=O)Cc3ccc(-n4cnnn4)cc3)ccc21
InChIInChI=1S/C24H28N6O4/c31-13-1-11-29(23(32)15-18-2-5-21(6-3-18)30-17-26-27-28-30)12-10-25-9-8-19-4-7-22-20(14-19)16-34-24(22)33/h2-7,14,17,25,31H,1,8-13,15-16H2
InChIKeyYVSGULOEPBHUTP-UHFFFAOYSA-N
MW464.53 g/mol
LogP0.92
Rot. Bonds12

About N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide

N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide (PubChem CID 90247555) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
PubChem CID90247555
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC NameN-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESO=C1OCc2cc(CCNCCN(CCCO)C(=O)Cc3ccc(-n4cnnn4)cc3)ccc21
InChIInChI=1S/C24H28N6O4/c31-13-1-11-29(23(32)15-18-2-5-21(6-3-18)30-17-26-27-28-30)12-10-25-9-8-19-4-7-22-20(14-19)16-34-24(22)33/h2-7,14,17,25,31H,1,8-13,15-16H2
InChIKeyYVSGULOEPBHUTP-UHFFFAOYSA-N
XLogP0.92
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one
CID 71516959
N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 118047924
5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
CID 76900719
4-ethyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087505
N-cyclopentyl-N-phenyl-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 75462753
6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 71516780
2-[4-(tetrazol-1-yl)phenyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 55600639
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 94142976
N-[2-(dimethylamino)ethyl]-2-[4-(tetrazol-1-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 52763841
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
5-propyl-3H-2-benzofuran-1-one
CID 123428472
1-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 86730459

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide?
The IUPAC name of N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide (CID 90247555) is N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide?
The canonical SMILES for N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide is O=C1OCc2cc(CCNCCN(CCCO)C(=O)Cc3ccc(-n4cnnn4)cc3)ccc21.
What is the InChIKey of N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide?
The InChIKey is YVSGULOEPBHUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c31-13-1-11-29(23(32)15-18-2-5-21(6-3-18)30-17-26-27-28-30)12-10-25-9-8-19-4-7-22-20(14-19)16-34-24(22)33/h2-7,14,17,25,31H,1,8-13,15-16H2.
What are the key properties of N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide?
N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide has a molecular weight of 464.53 g/mol, XLogP of 0.92, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-N-[2-[2-(1-oxo-3H-2-benzofuran-5-yl)ethylamino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 90247555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).