2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine

C22H30N8 — CID 167985213

IUPAC2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine
SMILESC#CCCC1(CCNC(c2ccnc(CC)c2)c2nnnn2C2CCCCC2)N=N1
InChIInChI=1S/C22H30N8/c1-3-5-12-22(26-27-22)13-15-24-20(17-11-14-23-18(4-2)16-17)21-25-28-29-30(21)19-9-7-6-8-10-19/h1,11,14,16,19-20,24H,4-10,12-13,15H2,2H3
InChIKeyGUZYJEPJRUXZJW-UHFFFAOYSA-N
MW406.54 g/mol
LogP3.78
Rot. Bonds10

About 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine

2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine (PubChem CID 167985213) has the molecular formula C22H30N8 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine
PubChem CID167985213
Molecular FormulaC22H30N8
Molecular Weight406.54 g/mol
Exact Mass406.26
IUPAC Name2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine
SMILESC#CCCC1(CCNC(c2ccnc(CC)c2)c2nnnn2C2CCCCC2)N=N1
InChIInChI=1S/C22H30N8/c1-3-5-12-22(26-27-22)13-15-24-20(17-11-14-23-18(4-2)16-17)21-25-28-29-30(21)19-9-7-6-8-10-19/h1,11,14,16,19-20,24H,4-10,12-13,15H2,2H3
InChIKeyGUZYJEPJRUXZJW-UHFFFAOYSA-N
XLogP3.78
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 23824354
N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline
CID 171368932
2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 167751041
N-[(1-cyclopentyltetrazol-5-yl)-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)methyl]-1-pyridin-4-ylpropan-1-amine
CID 166393317
1-(1-cyclohexyltetrazol-5-yl)butan-1-ol
CID 121220708
6-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]quinoline
CID 1432393
N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline
CID 7039536
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperidine
CID 861355
5-(1-chlorobutyl)-1-cyclohexyltetrazole
CID 89395853
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]azepane
CID 861340
1-[(1-cyclohexyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-methylpiperazine
CID 3208612
1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidine
CID 3173834

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine?
The IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine (CID 167985213) is 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine.
What is the SMILES notation for 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine?
The canonical SMILES for 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine is C#CCCC1(CCNC(c2ccnc(CC)c2)c2nnnn2C2CCCCC2)N=N1.
What is the InChIKey of 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine?
The InChIKey is GUZYJEPJRUXZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8/c1-3-5-12-22(26-27-22)13-15-24-20(17-11-14-23-18(4-2)16-17)21-25-28-29-30(21)19-9-7-6-8-10-19/h1,11,14,16,19-20,24H,4-10,12-13,15H2,2H3.
What are the key properties of 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine?
2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine has a molecular weight of 406.54 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 167985213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).