2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine

C16H29N5 — CID 174197587

IUPAC2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine
SMILESCC(C)(C)N1CCN(C2=CC(CN=C(N)N)=CCC2)CC1
InChIInChI=1S/C16H29N5/c1-16(2,3)21-9-7-20(8-10-21)14-6-4-5-13(11-14)12-19-15(17)18/h5,11H,4,6-10,12H2,1-3H3,(H4,17,18,19)
InChIKeyVOTCQWYVABXRRC-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.28
Rot. Bonds3

About 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine

2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine (PubChem CID 174197587) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine
PubChem CID174197587
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine
SMILESCC(C)(C)N1CCN(C2=CC(CN=C(N)N)=CCC2)CC1
InChIInChI=1S/C16H29N5/c1-16(2,3)21-9-7-20(8-10-21)14-6-4-5-13(11-14)12-19-15(17)18/h5,11H,4,6-10,12H2,1-3H3,(H4,17,18,19)
InChIKeyVOTCQWYVABXRRC-UHFFFAOYSA-N
XLogP1.28
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine?
The IUPAC name of 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine (CID 174197587) is 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine.
What is the SMILES notation for 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine?
The canonical SMILES for 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine is CC(C)(C)N1CCN(C2=CC(CN=C(N)N)=CCC2)CC1.
What is the InChIKey of 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine?
The InChIKey is VOTCQWYVABXRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-16(2,3)21-9-7-20(8-10-21)14-6-4-5-13(11-14)12-19-15(17)18/h5,11H,4,6-10,12H2,1-3H3,(H4,17,18,19).
What are the key properties of 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine?
2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine has a molecular weight of 291.44 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]methyl]guanidine is sourced from PubChem (CID 174197587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).