1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone

C22H27N5O3 — CID 10070087

IUPAC1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCNc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H27N5O3/c1-3-6-19-20(12-11-18(15(2)28)21(19)29)30-14-5-4-13-23-17-9-7-16(8-10-17)22-24-26-27-25-22/h7-12,23,29H,3-6,13-14H2,1-2H3,(H,24,25,26,27)
InChIKeyGPLFEBNKOBGXJZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.00
Rot. Bonds11

About 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone

1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone (PubChem CID 10070087) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone
PubChem CID10070087
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCNc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H27N5O3/c1-3-6-19-20(12-11-18(15(2)28)21(19)29)30-14-5-4-13-23-17-9-7-16(8-10-17)22-24-26-27-25-22/h7-12,23,29H,3-6,13-14H2,1-2H3,(H,24,25,26,27)
InChIKeyGPLFEBNKOBGXJZ-UHFFFAOYSA-N
XLogP4.00
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.00
H-Bond Donors ≤ 53
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 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone (CID 10070087) is 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone is CCCc1c(OCCCCNc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone?
The InChIKey is GPLFEBNKOBGXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-6-19-20(12-11-18(15(2)28)21(19)29)30-14-5-4-13-23-17-9-7-16(8-10-17)22-24-26-27-25-22/h7-12,23,29H,3-6,13-14H2,1-2H3,(H,24,25,26,27).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone has a molecular weight of 409.49 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)anilino]butoxy]phenyl]ethanone is sourced from PubChem (CID 10070087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).