3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one

C18H25N5O3 — CID 646347

IUPAC3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one
SMILESCCCCOc1ccc(-c2nnn(CCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C18H25N5O3/c1-2-3-12-26-16-6-4-15(5-7-16)18-19-21-23(20-18)9-8-17(24)22-10-13-25-14-11-22/h4-7H,2-3,8-14H2,1H3
InChIKeyQSASZDOECGNOLZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.77
Rot. Bonds8

About 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one

3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 646347) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID646347
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one
SMILESCCCCOc1ccc(-c2nnn(CCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C18H25N5O3/c1-2-3-12-26-16-6-4-15(5-7-16)18-19-21-23(20-18)9-8-17(24)22-10-13-25-14-11-22/h4-7H,2-3,8-14H2,1H3
InChIKeyQSASZDOECGNOLZ-UHFFFAOYSA-N
XLogP1.77
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one (CID 646347) is 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one is CCCCOc1ccc(-c2nnn(CCC(=O)N3CCOCC3)n2)cc1.
What is the InChIKey of 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is QSASZDOECGNOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-2-3-12-26-16-6-4-15(5-7-16)18-19-21-23(20-18)9-8-17(24)22-10-13-25-14-11-22/h4-7H,2-3,8-14H2,1H3.
What are the key properties of 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one?
3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 359.43 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 646347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).