4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline

C27H29N5 — CID 150518723

IUPAC4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline
SMILESc1ccc(Cn2nnnc2-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H29N5/c1-3-7-22(8-4-1)20-32-27(29-30-31-32)25-15-17-26(18-16-25)28-19-21-11-13-24(14-12-21)23-9-5-2-6-10-23/h1,3-4,7-8,11-18,23,28H,2,5-6,9-10,19-20H2
InChIKeyIBJIFTOYLIOUTA-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.05
Rot. Bonds7

About 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline

4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline (PubChem CID 150518723) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline
PubChem CID150518723
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline
SMILESc1ccc(Cn2nnnc2-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H29N5/c1-3-7-22(8-4-1)20-32-27(29-30-31-32)25-15-17-26(18-16-25)28-19-21-11-13-24(14-12-21)23-9-5-2-6-10-23/h1,3-4,7-8,11-18,23,28H,2,5-6,9-10,19-20H2
InChIKeyIBJIFTOYLIOUTA-UHFFFAOYSA-N
XLogP6.05
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline?
The IUPAC name of 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline (CID 150518723) is 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline.
What is the SMILES notation for 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline?
The canonical SMILES for 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline is c1ccc(Cn2nnnc2-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline?
The InChIKey is IBJIFTOYLIOUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c1-3-7-22(8-4-1)20-32-27(29-30-31-32)25-15-17-26(18-16-25)28-19-21-11-13-24(14-12-21)23-9-5-2-6-10-23/h1,3-4,7-8,11-18,23,28H,2,5-6,9-10,19-20H2.
What are the key properties of 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline?
4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline has a molecular weight of 423.56 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyltetrazol-5-yl)-N-[(4-cyclohexylphenyl)methyl]aniline is sourced from PubChem (CID 150518723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).