4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline

C22H27N5O2 — CID 7393898

IUPAC4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline
SMILESCOc1ccc(N[C@]2(c3nnnn3-c3ccc(OC)cc3)CCCC[C@@H]2C)cc1
InChIInChI=1S/C22H27N5O2/c1-16-6-4-5-15-22(16,23-17-7-11-19(28-2)12-8-17)21-24-25-26-27(21)18-9-13-20(29-3)14-10-18/h7-14,16,23H,4-6,15H2,1-3H3/t16-,22+/m0/s1
InChIKeyPSSBIKFPMVZAJE-KSFYIVLOSA-N
MW393.49 g/mol
LogP4.20
Rot. Bonds6

About 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline

4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline (PubChem CID 7393898) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline
PubChem CID7393898
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline
SMILESCOc1ccc(N[C@]2(c3nnnn3-c3ccc(OC)cc3)CCCC[C@@H]2C)cc1
InChIInChI=1S/C22H27N5O2/c1-16-6-4-5-15-22(16,23-17-7-11-19(28-2)12-8-17)21-24-25-26-27(21)18-9-13-20(29-3)14-10-18/h7-14,16,23H,4-6,15H2,1-3H3/t16-,22+/m0/s1
InChIKeyPSSBIKFPMVZAJE-KSFYIVLOSA-N
XLogP4.20
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-4-methylaniline
CID 30312310
N-[4-[[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]amino]phenyl]acetamide
CID 56691116
1-[1-(4-methoxyphenyl)tetrazol-5-yl]-N-methylcyclohexan-1-amine
CID 50812701
N-[1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-4-methoxyaniline
CID 30312378
N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]acetamide
CID 30310198
N-[1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-methoxyaniline
CID 30309876
1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]-1,3-dimethylurea
CID 30311076
3-methoxy-N-[1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 30309923
N-[1-[1-(3-methoxyphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 30312108
ethyl 3-[5-[1-(4-methoxyanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30309882
N-[1-(1-phenyltetrazol-5-yl)cyclohexyl]aniline
CID 30312066
[5-cyclohexyl-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 82196201

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline?
The IUPAC name of 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline (CID 7393898) is 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline?
The canonical SMILES for 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline is COc1ccc(N[C@]2(c3nnnn3-c3ccc(OC)cc3)CCCC[C@@H]2C)cc1.
What is the InChIKey of 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline?
The InChIKey is PSSBIKFPMVZAJE-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-6-4-5-15-22(16,23-17-7-11-19(28-2)12-8-17)21-24-25-26-27(21)18-9-13-20(29-3)14-10-18/h7-14,16,23H,4-6,15H2,1-3H3/t16-,22+/m0/s1.
What are the key properties of 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline?
4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline has a molecular weight of 393.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R,2S)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-methylcyclohexyl]aniline is sourced from PubChem (CID 7393898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).