4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine

C20H23N7 — CID 67318433

IUPAC4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cccc(-c3cccc(C=Cc4nn[nH]n4)c3)n2)CC1
InChIInChI=1S/C20H23N7/c21-16-8-10-17(11-9-16)22-19-6-2-5-18(23-19)15-4-1-3-14(13-15)7-12-20-24-26-27-25-20/h1-7,12-13,16-17H,8-11,21H2,(H,22,23)(H,24,25,26,27)
InChIKeyWMKUYUWBQDFXNS-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.11
Rot. Bonds5

About 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 67318433) has the molecular formula C20H23N7 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID67318433
Molecular FormulaC20H23N7
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC Name4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cccc(-c3cccc(C=Cc4nn[nH]n4)c3)n2)CC1
InChIInChI=1S/C20H23N7/c21-16-8-10-17(11-9-16)22-19-6-2-5-18(23-19)15-4-1-3-14(13-15)7-12-20-24-26-27-25-20/h1-7,12-13,16-17H,8-11,21H2,(H,22,23)(H,24,25,26,27)
InChIKeyWMKUYUWBQDFXNS-UHFFFAOYSA-N
XLogP3.11
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 67318433) is 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cccc(-c3cccc(C=Cc4nn[nH]n4)c3)n2)CC1.
What is the InChIKey of 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is WMKUYUWBQDFXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7/c21-16-8-10-17(11-9-16)22-19-6-2-5-18(23-19)15-4-1-3-14(13-15)7-12-20-24-26-27-25-20/h1-7,12-13,16-17H,8-11,21H2,(H,22,23)(H,24,25,26,27).
What are the key properties of 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 361.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 67318433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).