5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide

C18H24N8 — CID 67869695

IUPAC5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide
SMILESN#Cc1ccc(N/C(=N\C2CCCCCCC2)n2nnc(CN)n2)cc1
InChIInChI=1S/C18H24N8/c19-12-14-8-10-16(11-9-14)22-18(26-24-17(13-20)23-25-26)21-15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,13,20H2,(H,21,22)
InChIKeyURSMMZNLRHJKTI-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.43
Rot. Bonds3

About 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide

5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide (PubChem CID 67869695) has the molecular formula C18H24N8 and a molecular weight of 352.45 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide
PubChem CID67869695
Molecular FormulaC18H24N8
Molecular Weight352.45 g/mol
Exact Mass352.21
IUPAC Name5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide
SMILESN#Cc1ccc(N/C(=N\C2CCCCCCC2)n2nnc(CN)n2)cc1
InChIInChI=1S/C18H24N8/c19-12-14-8-10-16(11-9-14)22-18(26-24-17(13-20)23-25-26)21-15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,13,20H2,(H,21,22)
InChIKeyURSMMZNLRHJKTI-UHFFFAOYSA-N
XLogP2.43
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-N-(4-cyanophenyl)-N'-nonyltetrazole-2-carboximidamide
CID 67870731
1-cyano-1-(4-cyanophenyl)-2-cyclohexylguanidine
CID 154480056
N-(4-cyanophenyl)-2-cycloheptylacetamide
CID 115679897
N-(4-cyanophenyl)spiro[2.5]octane-2-carboxamide
CID 155221361
[2-(4-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265471
1-(aminomethyl)-N-(4-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 115441362
[2-(aminomethyl)cyclopentyl] N-(4-cyanophenyl)carbamate
CID 79337148
3-[acetyl(cyclohexyl)amino]-N-(4-cyanophenyl)propanamide
CID 113116695
4-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 60884623
4-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 64911456
1-[2-(4-cyanoanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 43183672
N-(4-cyanophenyl)-2-(methylaminomethyl)piperidine-1-carboxamide
CID 63250320

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide?
The IUPAC name of 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide (CID 67869695) is 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide.
What is the SMILES notation for 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide?
The canonical SMILES for 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide is N#Cc1ccc(N/C(=N\C2CCCCCCC2)n2nnc(CN)n2)cc1.
What is the InChIKey of 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide?
The InChIKey is URSMMZNLRHJKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8/c19-12-14-8-10-16(11-9-14)22-18(26-24-17(13-20)23-25-26)21-15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,13,20H2,(H,21,22).
What are the key properties of 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide?
5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide has a molecular weight of 352.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(4-cyanophenyl)-N'-cyclooctyltetrazole-2-carboximidamide is sourced from PubChem (CID 67869695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).