3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline

C25H25ClN6O — CID 66538781

IUPAC3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
SMILESClc1cc(NCc2ccc(Oc3nnnn3-c3ccccc3)cc2)ccc1N1CCCCC1
InChIInChI=1S/C25H25ClN6O/c26-23-17-20(11-14-24(23)31-15-5-2-6-16-31)27-18-19-9-12-22(13-10-19)33-25-28-29-30-32(25)21-7-3-1-4-8-21/h1,3-4,7-14,17,27H,2,5-6,15-16,18H2
InChIKeyHUPZOUMIWPUURZ-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.71
Rot. Bonds7

About 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline

3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline (PubChem CID 66538781) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline.

Molecular Properties

Compound Name3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
PubChem CID66538781
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
SMILESClc1cc(NCc2ccc(Oc3nnnn3-c3ccccc3)cc2)ccc1N1CCCCC1
InChIInChI=1S/C25H25ClN6O/c26-23-17-20(11-14-24(23)31-15-5-2-6-16-31)27-18-19-9-12-22(13-10-19)33-25-28-29-30-32(25)21-7-3-1-4-8-21/h1,3-4,7-14,17,27H,2,5-6,15-16,18H2
InChIKeyHUPZOUMIWPUURZ-UHFFFAOYSA-N
XLogP5.71
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline?
The IUPAC name of 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline (CID 66538781) is 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline.
What is the SMILES notation for 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline?
The canonical SMILES for 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline is Clc1cc(NCc2ccc(Oc3nnnn3-c3ccccc3)cc2)ccc1N1CCCCC1.
What is the InChIKey of 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline?
The InChIKey is HUPZOUMIWPUURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c26-23-17-20(11-14-24(23)31-15-5-2-6-16-31)27-18-19-9-12-22(13-10-19)33-25-28-29-30-32(25)21-7-3-1-4-8-21/h1,3-4,7-14,17,27H,2,5-6,15-16,18H2.
What are the key properties of 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline?
3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline has a molecular weight of 460.97 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline is sourced from PubChem (CID 66538781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).