4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline

C20H22IN5O — CID 4011336

IUPAC4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline
SMILESCOc1ccc(-n2nnnc2C2(Nc3ccc(I)cc3)CCCCC2)cc1
InChIInChI=1S/C20H22IN5O/c1-27-18-11-9-17(10-12-18)26-19(23-24-25-26)20(13-3-2-4-14-20)22-16-7-5-15(21)6-8-16/h5-12,22H,2-4,13-14H2,1H3
InChIKeyVTJYBCMPAKIACT-UHFFFAOYSA-N
MW475.33 g/mol
LogP4.55
Rot. Bonds5

About 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline

4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline (PubChem CID 4011336) has the molecular formula C20H22IN5O and a molecular weight of 475.33 g/mol. Its IUPAC name is 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline
PubChem CID4011336
Molecular FormulaC20H22IN5O
Molecular Weight475.33 g/mol
Exact Mass475.09
IUPAC Name4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline
SMILESCOc1ccc(-n2nnnc2C2(Nc3ccc(I)cc3)CCCCC2)cc1
InChIInChI=1S/C20H22IN5O/c1-27-18-11-9-17(10-12-18)26-19(23-24-25-26)20(13-3-2-4-14-20)22-16-7-5-15(21)6-8-16/h5-12,22H,2-4,13-14H2,1H3
InChIKeyVTJYBCMPAKIACT-UHFFFAOYSA-N
XLogP4.55
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The IUPAC name of 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline (CID 4011336) is 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline.
What is the SMILES notation for 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The canonical SMILES for 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline is COc1ccc(-n2nnnc2C2(Nc3ccc(I)cc3)CCCCC2)cc1.
What is the InChIKey of 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The InChIKey is VTJYBCMPAKIACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN5O/c1-27-18-11-9-17(10-12-18)26-19(23-24-25-26)20(13-3-2-4-14-20)22-16-7-5-15(21)6-8-16/h5-12,22H,2-4,13-14H2,1H3.
What are the key properties of 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline?
4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline has a molecular weight of 475.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline is sourced from PubChem (CID 4011336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).